Molecule Editor

Molecule ID: FYI-1002776 Edit

Molecule Structure InChIKey: BBEQOVWGRCOUBR-IJRZPAASSA-L

Molecule Structure SMILES String: CCNc4ccc(/N=[N+]/2c1cc(C)ccc1O[Fe]2(Cl)c3ccc(C(C)C)cc3)cc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1002776
FYIcenter.com

 30 33  0  0  0  0  0  0  0  0999 V2000
    5.3080    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3547    0.9426    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    5.0397    1.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6827    2.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5044    3.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4097    2.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0947    2.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8743    4.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6300    1.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9450    0.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7325    0.6497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4368    1.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8146    2.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9295    4.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4943    2.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2075    2.3434    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.0560    3.1325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9876    4.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7678    5.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7678    6.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9876    7.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9876    8.6819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7678    9.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7678   10.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2075    6.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2075    5.1605    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  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11 10  2  0  0  0  0
 11  3  1  0  0  0  0
 12  2  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  2  0  0  0  0
 19 13  1  0  0  0  0
 20 19  1  0  0  0  0
 20  2  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 25  1  0  0  0  0
 30 29  2  0  0  0  0
 30 22  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002776-3D
FYIcenter.com

 57 60  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 Fe  0  0  3  0  0  0  0  0  0  0  0  0
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M  END
$$$$