Molecule FYI-1002645

A

Molecule Summary:

ID: FYI-1002645
Names:
InChIKey: XTSVFLPHWJESLH-FCVRRRHYSA-M
SMILES: Nc4ccc([N+]2=Cc1ccc(Cl)cc1[Fe]2(Cl)c3ccccc3)cc4

Received at FYIcenter.com on: 2023-04-16

Molecule ID: FYI-1002645 Edit

Molecule Structure InChIKey: XTSVFLPHWJESLH-FCVRRRHYSA-M

Molecule Structure SMILES String: Nc4ccc([N+]2=Cc1ccc(Cl)cc1[Fe]2(Cl)c3ccccc3)cc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1002645
FYIcenter.com

 24 27  0  0  0  0  0  0  0  0999 V2000
    5.2474    5.8587    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0310    5.1563    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    2.7478    5.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3137    7.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9399    7.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5059    8.6914    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4341    4.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8080    4.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5103    3.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8842    3.7595    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8514    2.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6360    1.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6797    0.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0156    0.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0595    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3399    2.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2638    3.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2090    4.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2166    3.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3135    2.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5959    2.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6384    4.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4605    5.0290    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  2  0  0  0  0
  9  3  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
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 12 11  1  0  0  0  0
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 14 13  1  0  0  0  0
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 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
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 18 12  1  0  0  0  0
 19  2  1  0  0  0  0
 20 19  2  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
 24 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002645-3D
FYIcenter.com

 39 42  0  0  0  0  0  0  0  0999 V2000
    2.3451    0.3937    0.0515 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9374    0.3005   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2228    1.0946   -0.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1741    1.0295   -1.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8588    0.1722   -0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2640    0.0606   -0.0615 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.1420    0.7246   -0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5216    0.3974   -0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6611    0.9522   -1.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9281    0.5679   -0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0408   -0.3334    0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6188   -0.7676    1.1538 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.8910   -0.9015    1.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6422   -0.5480    0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8509   -1.3607    1.1828 Fe  0  0  3  0  0  0  0  0  0  0  0  0
   -4.4104   -3.0238    2.6437 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6624   -0.0006    2.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5615   -0.4308    4.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4466    0.4959    5.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4332    1.8637    5.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5298    2.3083    3.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6393    1.3922    2.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1369   -0.6377    0.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2473   -0.5773    0.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8629    1.0628   -0.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8656   -0.1760    0.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7474    1.7729   -1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8848    1.4981   -1.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5781    1.6608   -1.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8206    0.9750   -1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9599   -1.6103    1.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5583   -1.4736    4.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3675    0.1595    6.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3486    2.5829    5.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5226    3.3702    3.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7187    1.7994    1.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6556   -1.3111    1.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7753   -1.2030    1.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2 24  2  0  0  0  0
  3  4  2  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5 23  2  0  0  0  0
  6  7  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  2  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  2  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 24  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
M  END
$$$$

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2023-04-25, 505👍, 0💬