Molecule FYI-1002634

A

Molecule Summary:

ID: FYI-1002634
Names:
InChIKey: AATRZPWDXWDBRI-SYBKDYESSA-M
SMILES: CN(C)c4ccc([N+]2=Cc1ccccc1[Fe]2(Cl)c3ccccc3)cc4

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

Molecule ID: FYI-1002634 Edit

Molecule Structure InChIKey: AATRZPWDXWDBRI-SYBKDYESSA-M

Molecule Structure SMILES String: CN(C)c4ccc([N+]2=Cc1ccccc1[Fe]2(Cl)c3ccccc3)cc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1002634
FYIcenter.com

 25 28  0  0  0  0  0  0  0  0999 V2000
    5.1845    0.5686    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2281    1.5083    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    4.9170    2.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6570    3.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3861    3.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2738    2.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5144    1.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8255    1.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6019    1.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3041    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7085    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4107    1.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7085    2.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3041    2.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3644    3.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0813    2.9050    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.9204    3.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4325    5.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    5.7139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    7.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3846    3.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6488    2.9050    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
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 14  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16  2  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
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 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
 24 20  1  0  0  0  0
 25 24  2  0  0  0  0
 25 17  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002634-3D
FYIcenter.com

 45 48  0  0  0  0  0  0  0  0999 V2000
    1.3611    0.7893   -0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6883    0.2025   -0.2248 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4263    0.1847    1.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1982   -0.5001   -1.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4434   -0.6636   -2.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8744   -1.5598   -3.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0523   -2.2826   -3.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4235   -3.5264   -4.0093 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2663   -4.1161   -5.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7761   -5.5080   -5.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7398   -6.4726   -6.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3823   -7.7164   -5.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0743   -7.9717   -4.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0626   -7.0265   -3.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3739   -5.8371   -3.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1282   -4.5125   -2.4703 Fe  0  0  3  0  0  0  0  0  0  0  0  0
    5.9155   -5.4348   -0.5207 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9678   -4.4684   -2.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5058   -4.2069   -0.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1318   -4.0217   -0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1966   -4.1350   -1.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6251   -4.4450   -2.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9852   -4.6045   -3.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411   -2.0135   -2.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4363   -1.1432   -1.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6131    0.0026   -0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4058    0.6940    0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5902   -0.8682    1.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4858   -0.1815   -2.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180   -1.7653   -4.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7834   -3.6471   -6.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2321   -6.2805   -7.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3658   -8.4807   -6.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5988   -8.9070   -4.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8596   -3.9824   -1.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0943   -4.5435   -3.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2246   -4.8386   -4.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7547   -2.5626   -2.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0745   -1.0665   -0.4308 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  4  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4 25  2  0  0  0  0
  5  6  2  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  2  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 34  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 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  2  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  2  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-25, 1886👍, 0💬