Molecule FYI-1002631

A

Molecule Summary:

ID: FYI-1002631
Names:
InChIKey: VCMVDVSHKQVICC-SWJSCKDZSA-L
SMILES: Cc1ccc/3c(c1)O[Fe](Cl)(c2ccccc2)[N+]3=N\\c4ccc(N)cc4

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

Molecule ID: FYI-1002631 Edit

Molecule Structure InChIKey: VCMVDVSHKQVICC-SWJSCKDZSA-L

Molecule Structure SMILES String: Cc1ccc/3c(c1)O[Fe](Cl)(c2ccccc2)[N+]3=N\c4ccc(N)cc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1002631
FYIcenter.com

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.9015    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9493    0.9435    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    2.6329    1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2756    2.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0959    3.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2206    1.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5370    0.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286    0.6503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0337    1.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4130    2.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8487    3.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2280    3.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9052    4.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5259    4.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0901    2.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8019    2.3459    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6492    3.1360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5808    4.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3596    5.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3596    6.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5808    7.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5808    8.6914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8019    6.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8019    5.1661    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  2  0  0  0  0
  8  3  1  0  0  0  0
  9  2  1  0  0  0  0
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 11 10  2  0  0  0  0
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 17 16  1  0  0  0  0
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 18 17  2  0  0  0  0
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 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 22  1  0  0  0  0
 25 24  2  0  0  0  0
 25 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002631-3D
FYIcenter.com

 42 45  0  0  0  0  0  0  0  0999 V2000
    0.9111   -0.2031   -0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4111   -0.1202   -0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2082   -1.2259    0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6011   -1.0987    0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2433    0.1415    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3942    1.2176   -0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0135    1.1030   -0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9288    2.4110   -0.3980 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7385    2.5423   -0.0761 Fe  0  0  3  0  0  0  0  0  0  0  0  0
    7.4019    2.1955   -2.2371 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6330    3.1008    0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5526    4.0917    1.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6832    4.7676    1.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9251    4.4564    1.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0230    3.4582    0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8754    2.7623   -0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6522    0.5177    0.1056 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.6798   -0.2055    0.2906 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.6393    0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0555   -2.5612   -0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0272   -3.9256   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7638   -4.3989    1.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6577   -5.7528    1.4907 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5883   -3.5104    1.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5854   -2.1457    1.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5539   -1.2360    0.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5434    0.1582   -1.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999    0.4541    0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7432   -2.1914    0.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0914   -1.9871    0.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4179    1.9824   -0.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5823    4.3523    1.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5929    5.5417    2.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8000    5.0117    1.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9871    3.2460   -0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9552    2.0246   -0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4527   -2.2206   -1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3968   -4.6012   -0.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9672   -6.3829    1.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1715   -6.0964    2.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1947   -3.8714    2.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1913   -1.4744    2.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  2  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  2  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  2  0  0  0  0
 20 21  2  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 25  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-25, 1157👍, 0💬