Molecule FYI-1002740

A

Molecule Summary:

ID: FYI-1002740
Names:
InChIKey: BIDGBUOQCQCHHP-UHFFFAOYSA-M
SMILES: CC(C)c5ccc([Fe]4(Cl)[n+]1ccccc1C3CC(c2ccncc2)N[NH+]34)cc5

Received at FYIcenter.com on: 2023-04-19

Molecule ID: FYI-1002740 Edit

Molecule Structure InChIKey: BIDGBUOQCQCHHP-UHFFFAOYSA-M

Molecule Structure SMILES String: CC(C)c5ccc([Fe]4(Cl)[n+]1ccccc1C3CC(c2ccncc2)N[NH+]34)cc5

Download SDF Download SVG Structure in 2D SDF:

FYI-1002740
FYIcenter.com

 28 32  0  0  0  0  0  0  0  0999 V2000
    4.9080    3.7110    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0870    4.4766    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    4.8696    5.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8180    6.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6522    7.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4348    6.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2174    7.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2174    8.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4348    5.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6522    4.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3994    3.9729    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.1650    2.7939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9276    2.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1606    5.8805    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.2699    6.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5304    8.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8882    8.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8823    7.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5184    6.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2840    5.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5964    4.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5228    3.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6153    2.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3954    0.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4879    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8002    0.5038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0201    1.8922    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  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11 10  2  0  0  0  0
 11  3  1  0  0  0  0
 12  2  1  0  0  0  0
 13 12  1  0  0  0  0
 14 24  1  0  0  0  0
 15  2  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 15  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 21 12  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 23 13  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 14 28  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002740-3D
FYIcenter.com

 53 57  0  0  1  0  0  0  0  0999 V2000
    3.9901   -0.3307   -1.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8103   -0.0903   -0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600   -1.3175    0.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0539    1.1552    0.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1953    2.2515    0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3997    3.4011    1.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4706    3.4975    2.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7911    5.2018    3.6597 Fe  0  0  3  0  0  0  0  0  0  0  0  0
    4.9182    3.9640    5.2352 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3812    6.0862    2.8479 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.6179    6.1666    3.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6303    6.8693    2.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    7.4500    1.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0872    7.3455    0.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0794    6.6759    1.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6409    6.4973    1.1615 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9384    7.7121    0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    8.4402    1.7873 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8940    9.8663    1.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977   10.7871    0.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0071   12.1194    0.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6981   12.5230    2.0843 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0080   11.6555    3.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6154   10.3165    3.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7569    7.5640    2.9074 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8043    6.2658    2.3585 N   0  3  3  0  0  0  0  0  0  0  0  0
    4.3181    2.3800    2.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274    1.2371    1.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7982   -1.2168   -1.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9239   -0.5035   -0.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1285    0.5574   -1.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9019    0.0511   -0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4411   -1.5390    1.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3520   -2.2099    0.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6801   -1.1479    1.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3515    2.2169   -0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6535    4.1591    1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8099    5.7236    4.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6082    6.9626    3.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1523    7.9859    0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8908    7.7963   -0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6788    5.6885    0.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0350    7.2922    0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4778    8.3052   -0.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2832    8.4774    1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0462   10.4797   -0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7715   12.8318    0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5520   12.0043    3.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8633    9.6454    3.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1389    7.6167    3.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8253    5.9656    2.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1530    2.3934    3.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8172    0.4101    1.7520 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  4  1  0  0  0  0
  2 32  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  4  5  1  0  0  0  0
  4 28  2  0  0  0  0
  5  6  2  0  0  0  0
  5 36  1  0  0  0  0
  6  7  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  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 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  2  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  1  0  0  0  0
 18 45  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  2  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  2  0  0  0  0
 23 24  1  0  0  0  0
 23 48  1  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 51  1  0  0  0  0
 27 28  1  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-25, 730👍, 0💬