Molecule Editor

Molecule ID: FYI-1002672 Edit

Molecule Structure InChIKey: IFKKLBCANDAMQB-UHFFFAOYSA-M

Molecule Structure SMILES String: Cc5cc(C)cc([Fe]4(Cl)N2NC(c1ccnc(C)c1)CC2c3cccc[n+]34)c5

Download SDF Download SVG Structure in 2D SDF:

FYI-1002672
FYIcenter.com

 28 32  0  0  0  0  0  0  0  0999 V2000
    5.2302    8.4534    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0178    7.7534    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    5.1920    6.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1187    5.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2928    4.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2196    3.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5402    5.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6135    6.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8609    7.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4394    7.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389    8.3228    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.3063    9.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    9.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4327    7.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8021    7.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5021    6.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8715    6.3611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5715    5.1487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347    4.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9258    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8854    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1764    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5483    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8798    0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2573    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3557    4.6777    0.0000 C   0  0  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  1  0  0  0  0
  7  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 10  3  1  0  0  0  0
 11  2  1  0  0  0  0
 12 11  2  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
 16 11  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 18  2  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  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  1  0  0  0  0
 27 25  2  0  0  0  0
 27 21  1  0  0  0  0
 28 20  1  0  0  0  0
 28 17  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002672-3D
FYIcenter.com

 52 56  0  0  1  0  0  0  0  0999 V2000
    1.9560    1.5402   -0.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6153    0.8656   -0.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5218    1.5782   -0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7346    0.8977    0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9429    1.6572    0.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8126   -0.5062   -0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6612   -1.2570   -0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8820   -3.4879   -0.1963 Fe  0  0  3  0  0  0  0  0  0  0  0  0
   -1.9772   -5.4929   -0.1733 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1174   -3.5107   -0.2053 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.2790   -3.1992   -0.9443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2640   -3.0558    0.1312 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6140   -2.5778   -0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8868   -1.3547   -0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2140   -0.9241   -0.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2129   -1.6821   -0.3143 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9433   -2.8602    0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9919   -3.6717    0.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6470   -3.3281    0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6425   -2.1470    1.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2817   -2.7550    1.0973 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.0000   -3.7687    2.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7832   -4.1062    3.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5238   -5.2812    3.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5059   -6.0951    3.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3023   -5.6723    2.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0581   -4.4726    1.5835 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5253   -0.5175   -0.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8998    2.6359   -0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3220    1.3435   -1.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7008    1.1322   -0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4554    2.6555   -0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7095    2.7345    0.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2547    1.2507    1.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7648    1.5407   -0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7380   -1.0163    0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785   -2.5268   -1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3350   -4.0596    0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0853   -0.7408   -1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4444    0.0238   -1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9736   -3.1947    0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0069   -4.6923    0.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6989   -3.7740    2.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4464   -4.2542    0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309   -1.1165    0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1342   -2.0200    2.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5366   -2.0188    1.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6105   -3.5005    3.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1489   -5.5677    4.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3544   -7.0578    3.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0374   -6.3906    1.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4122   -0.9682   -0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2 28  2  0  0  0  0
  3  4  2  0  0  0  0
  3 32  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6  7  2  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 14 15  2  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 22  1  0  0  0  0
 21 47  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  2  0  0  0  0
 23 24  2  0  0  0  0
 23 48  1  0  0  0  0
 24 25  1  0  0  0  0
 24 49  1  0  0  0  0
 25 26  2  0  0  0  0
 25 50  1  0  0  0  0
 26 27  1  0  0  0  0
 26 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
$$$$