Molecule FYI-1002638

A

Molecule Summary:

ID: FYI-1002638
Names:
InChIKey: ZTKVTJYABVGDDQ-DYVFDRNCSA-M
SMILES: Oc4ccc([N+]2=Cc1ccccc1[Fe]2(Cl)c3ccccc3)cc4

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

Molecule ID: FYI-1002638 Edit

Molecule Structure InChIKey: ZTKVTJYABVGDDQ-DYVFDRNCSA-M

Molecule Structure SMILES String: Oc4ccc([N+]2=Cc1ccccc1[Fe]2(Cl)c3ccccc3)cc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1002638
FYIcenter.com

 23 26  0  0  0  0  0  0  0  0999 V2000
    5.2480    5.8594    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0314    5.1569    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    2.7481    5.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3140    7.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9400    7.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4341    4.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8081    4.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5106    3.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8846    3.7599    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8519    2.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6365    1.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6804    0.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0164    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3408    2.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2645    3.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0603    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2096    4.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2171    3.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3142    2.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5968    2.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6393    4.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4612    5.0296    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  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10  2  1  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
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 11  1  0  0  0  0
 17 14  1  0  0  0  0
 18  2  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  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
 23 18  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002638-3D
FYIcenter.com

 38 41  0  0  0  0  0  0  0  0999 V2000
    2.2226   -0.2027    0.1331 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8775   -0.1218    0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0781   -1.2388    0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3205   -1.1336    0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9364    0.0984    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3530    0.2422   -0.0836 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.1883   -0.5088    0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5949   -0.3078    0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6793   -0.9469    0.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9850   -0.6007    0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1900    0.3703   -0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0945    0.9981   -1.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8074    0.6416   -0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1678    1.5949   -1.4067 Fe  0  0  3  0  0  0  0  0  0  0  0  0
   -2.5912    2.9411   -2.4308 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6642    0.1178   -2.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9662    0.4390   -4.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6521   -0.5329   -5.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0178   -1.8570   -4.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7089   -2.2080   -3.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0380   -1.2322   -2.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1201    1.2033   -0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2696    1.1001   -0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6893   -1.0346    0.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5415   -2.1906    0.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9021   -2.0251    0.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8829   -1.2543    1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5253   -1.6810    1.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8410   -1.0642    0.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1929    0.6499   -0.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2317    1.7628   -1.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6599    1.4343   -4.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1227   -0.2517   -5.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7682   -2.6063   -5.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9944   -3.2395   -3.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5719   -1.5516   -1.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5527    2.1565   -0.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8702    1.9775   -0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  2  0  0  0  0
  3  4  2  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  2  0  0  0  0
  6  7  2  0  0  0  0
  6 14  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 13  2  0  0  0  0
  9 10  2  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  2  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  2  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-25, 442👍, 0💬