Molecule FYI-1003546

A

Molecule Summary:

ID: FYI-1003546
Names:
InChIKey: MIINHRNQLVVCEW-UHFFFAOYSA-N
SMILES: c%10ccc9c3nc(nc5c1ccccc1c6nc7nc(nc4c2ccccc2c(n3)n4[Fe]n56)c8ccccc78)c9c%10

Received at FYIcenter.com on: 2023-06-29

Molecule ID: FYI-1003546 Edit

Molecule Structure InChIKey: MIINHRNQLVVCEW-UHFFFAOYSA-N

Molecule Structure SMILES String: c%10ccc9c3nc(nc5c1ccccc1c6nc7nc(nc4c2ccccc2c(n3)n4[Fe]n56)c8ccccc78)c9c%10

Download SDF Download SVG Structure in 2D SDF:

FYI-1003546
FYIcenter.com

 57 66  0  0  0  0  0  0  0  0999 V2000
    6.1111    5.1362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7296    4.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7437    3.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7437    2.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9256    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1074    2.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1074    3.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9256    4.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6418    5.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2847    5.5714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7484    7.2361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0660    8.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8194    8.9730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4845    8.6893    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    5.5714    7.6752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4288    6.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0939    6.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4116    4.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0470    4.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3646    6.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0470    7.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4116    7.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3247    8.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4701    9.4436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4694   11.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1070   12.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8868   13.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8059   14.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9452   15.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1654   14.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2463   13.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3128   12.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8326   11.1921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9765   11.7554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7277   10.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1484   10.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7705   11.9731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1334   12.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8743   10.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2522    9.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8893    9.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5619    1.3646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9256    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2892    1.3646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2892    4.0939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0939    3.6706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3646    3.6706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3646    8.3979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475   12.4296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5858   15.1541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8643   16.6565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3047   15.4343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0296   13.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7555   13.2563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2372   10.9642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9931    8.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  2  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  1 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 25 33  2  0  0  0  0
 32 34  2  0  0  0  0
 34 35  1  0  0  0  0
 13 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 12 41  2  0  0  0  0
  4 42  1  0  0  0  0
  5 43  1  0  0  0  0
  6 44  1  0  0  0  0
  7 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
 30 53  1  0  0  0  0
 37 54  1  0  0  0  0
 38 55  1  0  0  0  0
 39 56  1  0  0  0  0
 40 57  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003546-3D
FYIcenter.com

 57 66  0  0  0  0  0  0  0  0999 V2000
    1.6455    0.1282    0.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7196   -0.8256   -0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6986   -1.7547   -0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2175   -1.8351    0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5323   -2.3810    0.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9034   -2.6835    2.1328 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1114   -2.1557    2.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9342   -2.8814    4.2958 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3949   -4.0876    4.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9452   -4.7133    6.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0540   -4.4179    7.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0856   -5.3781    8.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6222   -6.5994    8.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4321   -6.9024    7.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5602   -5.9576    6.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2709   -6.1071    4.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7309   -7.1748    4.5365 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3723   -7.1264    3.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2160   -6.1751    3.0820 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1914   -6.6464    2.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5719   -5.7950    1.2048 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1789   -4.3248    0.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7321   -3.6223   -0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9152   -3.7124   -1.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0413   -2.8192   -2.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9805   -1.9925   -2.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8038   -1.9114   -2.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7444   -2.6770   -0.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7236   -2.6756   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3862   -2.2164   -0.1427 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0593   -3.4715    0.9352 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1907   -4.2458    2.5985 Fe  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3220   -5.0202    4.2618 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9850   -8.3196    2.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4310   -9.6581    3.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5033  -10.8101    3.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1365  -10.6910    3.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6958   -9.4155    2.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6270   -8.3569    2.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0949   -1.2613    2.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7497   -0.0653    1.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3028    0.9934    0.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4684   -0.7719   -0.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6177   -2.4059   -1.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5148   -3.5027    7.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7347   -5.2034    9.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5482   -7.3304    8.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9827   -7.8382    7.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7436   -4.3393   -1.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9303   -2.7652   -2.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0258   -1.3019   -3.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9742   -1.2639   -2.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3866   -9.8837    3.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7493  -11.7879    3.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4048  -11.5023    3.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6245   -9.2189    2.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425    0.7578    2.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 41  2  0  0  0  0
  1 42  1  0  0  0  0
  2  3  2  0  0  0  0
  2 43  1  0  0  0  0
  3  4  1  0  0  0  0
  3 44  1  0  0  0  0
  4  5  1  0  0  0  0
  4 40  2  0  0  0  0
  5  6  1  0  0  0  0
  5 30  2  3  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 40  1  0  0  0  0
  8  9  2  3  0  0  0
  9 10  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 45  1  0  0  0  0
 12 13  1  0  0  0  0
 12 46  1  0  0  0  0
 13 14  2  0  0  0  0
 13 47  1  0  0  0  0
 14 15  1  0  0  0  0
 14 48  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  3  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  3  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 31  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  2  0  0  0  0
 24 49  1  0  0  0  0
 25 26  1  0  0  0  0
 25 50  1  0  0  0  0
 26 27  2  0  0  0  0
 26 51  1  0  0  0  0
 27 28  1  0  0  0  0
 27 52  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 34 39  2  0  0  0  0
 35 36  2  0  0  0  0
 35 53  1  0  0  0  0
 36 37  1  0  0  0  0
 36 54  1  0  0  0  0
 37 38  2  0  0  0  0
 37 55  1  0  0  0  0
 38 39  1  0  0  0  0
 38 56  1  0  0  0  0
 40 41  1  0  0  0  0
 41 57  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-07-11, 2271👍, 0💬