Molecule FYI-1002735

A

Molecule Summary:

ID: FYI-1002735
Names:
InChIKey: RSBOXEOFPFZNJL-UHFFFAOYSA-M
SMILES: Cc1cnccc1C5CC4c2cccc[n+]2[Fe](Cl)(c3ccc(C(C)C)cc3)[NH+]4N5

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

Molecule ID: FYI-1002735 Edit

Molecule Structure InChIKey: RSBOXEOFPFZNJL-UHFFFAOYSA-M

Molecule Structure SMILES String: Cc1cnccc1C5CC4c2cccc[n+]2[Fe](Cl)(c3ccc(C(C)C)cc3)[NH+]4N5

Download SDF Download SVG Structure in 2D SDF:

FYI-1002735
FYIcenter.com

 29 33  0  0  0  0  0  0  0  0999 V2000
    8.5261    2.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1946    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4453    4.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7243    4.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    6.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    7.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    8.3228    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7534    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    9.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    6.3610    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.5085    5.1486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9036    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1355    9.1514    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.7737    9.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1432    9.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0800    8.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6473    7.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8227    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5317    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5721    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
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  9  8  1  0  0  0  0
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 16 14  1  0  0  0  0
 17 13  1  0  0  0  0
 18 17  2  0  0  0  0
 18 10  1  0  0  0  0
 19  9  1  0  0  0  0
 19  6  1  0  0  0  0
 20 19  1  0  0  0  0
 20  4  1  0  0  0  0
 21  2  1  0  0  0  0
 22  9  1  0  0  0  0
 23  8  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  7  1  0  0  0  0
 27  3  1  0  0  0  0
 28 27  2  0  0  0  0
 29 28  1  0  0  0  0
 21 29  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002735-3D
FYIcenter.com

 56 60  0  0  1  0  0  0  0  0999 V2000
   -2.1217    2.2556   -0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2009    1.1171   -0.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7798   -0.0575   -1.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0103   -1.1313   -1.3803 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3334   -1.1118   -1.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9643    0.0335   -0.7351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2173    1.1754   -0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9332    2.3757    0.2313 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.8803    1.9230    1.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2596    2.3905    0.8466 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1976    1.7193   -0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6019    0.3693   -0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4334   -0.0796   -1.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8704    0.8081   -2.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5308    2.1513   -2.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7373    2.5692   -1.1392 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2531    4.4714   -0.8437 Fe  0  0  3  0  0  0  0  0  0  0  0  0
    5.8749    5.4881   -2.0953 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1188    4.8244    1.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7896    3.8502    1.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1924    4.1121    3.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9399    5.3514    3.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3333    5.5431    5.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3357    6.6830    5.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0930    5.7340    6.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2971    6.3439    3.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9043    6.0804    1.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8345    3.6549    0.2355 N   0  3  3  0  0  0  0  0  0  0  0  0
    1.7876    3.2098   -0.6323 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2647    6.4967    4.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3872    5.7631    7.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6 35  1  0  0  0  0
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  8 29  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
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  9 38  1  0  0  0  0
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 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
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 22 26  2  0  0  0  0
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 26 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 29  1  0  0  0  0
 28 55  1  0  0  0  0
 29 56  1  0  0  0  0
M  END
$$$$

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2023-04-25, 656👍, 0💬