Molecule Editor

Molecule ID: FYI-1002671 Edit

Molecule Structure InChIKey: PZCGLWSVZZEPIT-UHFFFAOYSA-M

Molecule Structure SMILES String: Cc5cc(C4CC3c1cccc[n+]1[Fe](Cl)(c2ccccc2)[NH+]3N4)ccn5

Download SDF Download SVG Structure in 2D SDF:

FYI-1002671
FYIcenter.com

 26 30  0  0  0  0  0  0  0  0999 V2000
    9.3465    4.7767    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.1286    4.0735    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    9.3081    3.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3429    1.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4139    1.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6669    1.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7405    3.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5611    3.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8439    4.6456    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.9029    3.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6181    4.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651    5.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7201    6.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124    7.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9674    8.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6299    8.3941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3375    7.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3825    6.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1407    5.8635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6061    2.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1715    1.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4880    0.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8684    1.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9816    2.6749    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8  3  1  0  0  0  0
  9  2  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  2  0  0  0  0
 19 13  1  0  0  0  0
 20 12  1  0  0  0  0
 20  9  1  0  0  0  0
 21 10  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 26 21  1  0  0  0  0
 26  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002671-3D
FYIcenter.com

 47 51  0  0  1  0  0  0  0  0999 V2000
    2.1221    0.0086   -0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7818   -0.0982    0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2010   -1.3425    0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0856   -1.3872    0.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9131   -2.6578    1.1597 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4247   -3.9039    1.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2151   -4.8630    0.7268 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.1334   -4.8195    0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3068   -4.6755    0.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5226   -4.8344    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5374   -5.2474   -1.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3207   -5.4030   -1.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1473   -5.1064   -1.2609 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.6369   -4.6693   -2.1354 Fe  0  0  3  0  0  0  0  0  0  0  0  0
   -2.3523   -6.8278   -2.4357 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5183   -3.7215   -2.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5985   -2.3222   -2.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7450   -1.5744   -2.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8676   -2.1855   -3.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8170   -3.5454   -3.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6469   -4.3057   -3.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2205   -4.4728   -0.2486 N   0  3  3  0  0  0  0  0  0  0  0  0
   -2.2561   -3.0922   -0.1746 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7453   -0.1797    1.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1393    1.0271    0.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0972    1.0450    0.3664 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5769   -0.9865   -0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8070    0.6004    0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0105    0.5315   -1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7292   -2.2416    0.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8622   -2.3875    1.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3342   -4.3506    2.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6937   -3.8371    2.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3533   -5.9296    1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2967   -4.4217    1.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4442   -4.6516    0.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4966   -5.3857   -1.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3495   -5.6387   -2.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7642   -1.7529   -2.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7517   -0.5160   -2.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7660   -1.5935   -3.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7061   -3.9988   -3.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6484   -5.3559   -3.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1970   -4.7512   -0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4726   -2.8320   -0.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7542   -0.1743    1.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6769    1.9497    1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2 26  2  0  0  0  0
  3  4  2  0  0  0  0
  3 30  1  0  0  0  0
  4  5  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 23  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  2  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  2  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 25  2  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
$$$$