Molecule FYI-1002742

A

Molecule Summary:

ID: FYI-1002742
Names:
InChIKey: XZZCWQDZBHDLSZ-UHFFFAOYSA-M
SMILES: Cc5cc(C)cc([Fe]4(Cl)[n+]1ccccc1C3CC(c2ccncc2)N[NH+]34)c5

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

Molecule ID: FYI-1002742 Edit

Molecule Structure InChIKey: XZZCWQDZBHDLSZ-UHFFFAOYSA-M

Molecule Structure SMILES String: Cc5cc(C)cc([Fe]4(Cl)[n+]1ccccc1C3CC(c2ccncc2)N[NH+]34)c5

Download SDF Download SVG Structure in 2D SDF:

FYI-1002742
FYIcenter.com

 27 31  0  0  0  0  0  0  0  0999 V2000
    8.0068    5.0423    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7892    4.3393    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    7.9683    3.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9490    2.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0739    1.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0003    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3266    2.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4001    3.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6528    4.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2210    4.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5049    4.9112    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8019    6.1287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0448    6.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6422    2.9411    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.4746    1.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1486    0.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7734    0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8326    1.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2671    2.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5641    3.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4267    5.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3820    6.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6743    8.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6294    9.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2923    8.6587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 23  1  0  0  0  0
 14  2  1  0  0  0  0
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 22 12  1  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
 27 26  1  0  0  0  0
 13 27  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002742-3D
FYIcenter.com

 50 54  0  0  1  0  0  0  0  0999 V2000
    1.4695    2.0935   -0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1761    1.3027   -0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0651    1.8747   -0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2194    1.0609   -0.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5555    1.7051   -0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190   -0.3573   -0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8739   -0.9900   -0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7049   -3.4198   -0.1523 Fe  0  0  3  0  0  0  0  0  0  0  0  0
   -0.9408   -5.6746    0.1404 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7383   -3.4948   -1.3451 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8327   -4.2086   -2.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8565   -3.8869   -3.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7402   -2.8516   -3.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6524   -2.2172   -1.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6054   -2.5892   -0.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2812   -2.2258    0.6752 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2132   -1.5809    1.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1002   -2.7414    1.8912 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4690   -2.2658    1.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9578   -1.0440    1.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1564   -0.5004    1.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8778   -1.1555    0.5982 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4513   -2.3339    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2351   -2.9070    0.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3683   -3.9073    1.2427 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9974   -3.4612    1.1928 N   0  3  3  0  0  0  0  0  0  0  0  0
    0.2593   -0.0692   -0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2975    3.1757   -0.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1524    1.9577   -1.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0019    1.7064    0.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0803    1.2953    0.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1567   -2.8924    2.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3872   -0.4865    2.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5034    0.4508    1.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0524   -2.8185   -0.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8943   -3.8271    0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604   -4.7617    1.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6161   -3.4628    2.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2808   -0.3211   -0.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2 27  2  0  0  0  0
  3  4  2  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  2  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  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 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  2  0  0  0  0
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 14 39  1  0  0  0  0
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 16 26  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  1  0  0  0  0
 18 43  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
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 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 26  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-25, 2226👍, 0💬