Molecule FYI-1002642

A

Molecule Summary:

ID: FYI-1002642
Names:
InChIKey: LVRUAMCXZXEPDF-SWJSCKDZSA-L
SMILES: Cc4ccc3O[Fe](Cl)(c1ccc(C(C)C)cc1)/[N+](=N/c2ccc(N)cc2)c3c4

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

Molecule ID: FYI-1002642 Edit

Molecule Structure InChIKey: LVRUAMCXZXEPDF-SWJSCKDZSA-L

Molecule Structure SMILES String: Cc4ccc3O[Fe](Cl)(c1ccc(C(C)C)cc1)/[N+](=N/c2ccc(N)cc2)c3c4

Download SDF Download SVG Structure in 2D SDF:

FYI-1002642
FYIcenter.com

 28 31  0  0  0  0  0  0  0  0999 V2000
    5.3100    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3572    0.9429    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    5.0417    1.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6846    2.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5057    3.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4106    2.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0952    2.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8747    4.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6311    1.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466    0.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7355    0.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4401    1.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8184    2.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2539    3.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3110    4.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7464    5.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9327    4.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4972    2.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2099    2.3442    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.0579    3.1338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    4.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7693    5.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7693    6.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    7.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    8.6853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2099    6.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2099    5.1625    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 25  1  0  0  0  0
 28 27  2  0  0  0  0
 28 22  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002642-3D
FYIcenter.com

 51 54  0  0  0  0  0  0  0  0999 V2000
    0.9658   -0.0383    0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4537    0.0743    0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0328    1.3133   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4020    1.4088   -0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1917    0.2748   -0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4970    0.4131   -0.2197 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5017   -1.1074    0.0353 Fe  0  0  3  0  0  0  0  0  0  0  0  0
    7.4539   -1.7881   -2.1471 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.9606   -2.4504    0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8224   -1.8506    1.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0626   -2.3924    1.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4819   -3.5471    0.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9240   -3.9815    1.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0430   -5.3995    1.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6671   -3.8213   -0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5796   -4.2054    0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3036   -3.6607   -0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7069   -2.0368    0.2439 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.6142   -3.2943    0.4440 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4356   -4.0889    0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2578   -3.9652   -0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0741   -4.5945    0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0759   -5.4425    1.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628   -5.9930    1.9056 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2853   -5.7126    2.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4537   -5.0312    1.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777   -1.0021    0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2721   -1.0630    0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4704    0.9456    0.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6736   -0.4510    1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6107   -0.7173   -0.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4283    2.2026   -0.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8615    2.3678   -0.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5374   -0.9085    1.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7202   -1.8604    2.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4344   -3.3054    1.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5811   -6.1302    1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5445   -5.4605    2.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1166   -5.6558    1.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2368   -4.4796   -0.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7433   -4.0647   -0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5950   -2.7662   -0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8890   -5.0939   -0.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6592   -4.1155   -0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2217   -3.2944   -0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468   -4.3915   -0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0447   -5.6929    1.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8593   -6.5845    2.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3133   -6.3974    2.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3628   -5.2136    2.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7332   -1.9184    0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2 28  2  0  0  0  0
  3  4  2  0  0  0  0
  3 32  1  0  0  0  0
  4  5  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  2  0  0  0  0
 10 11  2  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  2  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  2  0  0  0  0
 21 22  2  0  0  0  0
 21 45  1  0  0  0  0
 22 23  1  0  0  0  0
 22 46  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 26  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 28  1  0  0  0  0
 28 51  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-25, 437👍, 0💬