Molecule FYI-1008985

A

Molecule Summary:

ID: FYI-1008985
Names:
InChIKey: ANLVKTXUPZYLCN-UMCYPVTFSA-L
SMILES: Cc5ccc(C(C)C)c([Fe]/2(Cl)OC(c1ccco1)=N[N+]2=C/c4ccc3ccccc3c4)c5

Received at FYIcenter.com on: 2024-04-29

Molecule ID: FYI-1008985 Edit

Molecule Structure InChIKey: ANLVKTXUPZYLCN-UMCYPVTFSA-L

Molecule Structure SMILES String: Cc5ccc(C(C)C)c([Fe]/2(Cl)OC(c1ccco1)=N[N+]2=C/c4ccc3ccccc3c4)c5

Download SDF Download SVG Structure in 2D SDF:

FYI-1008985
FYIcenter.com

 32 36  0  0  0  0  0  0  0  0999 V2000
    9.0681    9.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9680   10.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4892   12.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1104   12.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2106   11.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6894    9.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7895    8.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4107    9.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9319   10.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8319   11.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5108    8.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9897    6.7546    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.3354    6.3687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3843    4.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5449    4.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8605    4.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7224    3.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9396    2.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5938    2.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0688    4.4907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2068    5.5940    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    2.8077    5.5451    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1173    2.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    4.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5587    4.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4862    3.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7293    2.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0448    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3885    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3155    6.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880    6.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  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
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10  5  1  0  0  0  0
 11  8  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
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 19 15  1  0  0  0  0
 20 14  1  0  0  0  0
 21 20  1  0  0  0  0
 21 12  1  0  0  0  0
 22 21  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 28 23  1  0  0  0  0
 29 28  1  0  0  0  0
 30 25  1  0  0  0  0
 31 30  1  0  0  0  0
 32 30  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008985-3D
FYIcenter.com

 56 60  0  0  0  0  0  0  0  0999 V2000
    2.4010    0.2234   -0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9584    0.1303   -0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2297    1.2667    0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1154    1.1566    0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7670   -0.0999    0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2809   -0.1239    0.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5874    0.4473    2.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0939    0.6831   -0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0049   -1.2574    0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9085   -3.0838   -0.3956 Fe  0  0  3  0  0  0  0  0  0  0  0  0
   -1.0499   -2.8685   -2.5214 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2112   -4.4240   -0.6007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1079   -4.4058    0.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4496   -4.9678    0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4042   -4.9277    1.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4999   -5.5714    0.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1592   -5.9466   -0.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9252   -5.5654   -0.7897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7608   -3.8477    1.5288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5471   -3.2498    1.4953 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.7707   -3.1140    2.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9968   -3.4828    4.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8301   -3.1682    4.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7521   -3.3129    6.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8606   -3.7062    6.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1286   -3.9630    7.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2162   -4.2431    9.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5286   -4.9817    8.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1091   -5.0075    7.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1078   -4.2859    6.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1481   -4.1113    4.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3264   -1.1106   -0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7607    1.2719   -0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5410   -0.1673   -1.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9957   -0.3879    0.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6967    2.2440    0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6506    2.0735    0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6565   -1.1634    0.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2440    1.5027    2.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0787   -0.1622    2.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6819    0.4399    2.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8159    1.7592   -0.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1817    0.6293   -0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9638    0.2736   -1.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2966   -4.4851    2.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4344   -5.7478    1.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8012   -6.4828   -1.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7619   -2.7617    2.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0702   -2.7668    4.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1139   -3.0615    6.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9097   -3.1107    7.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4643   -4.3831    9.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9494   -5.4809    9.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0482   -5.5155    7.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0055   -4.4386    4.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8715   -1.9905   -0.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  2  3  1  0  0  0  0
  2 32  2  0  0  0  0
  3  4  2  0  0  0  0
  3 36  1  0  0  0  0
  4  5  1  0  0  0  0
  4 37  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 38  1  0  0  0  0
  7 39  1  0  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
  8 42  1  0  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 45  1  0  0  0  0
 16 17  2  0  0  0  0
 16 46  1  0  0  0  0
 17 18  1  0  0  0  0
 17 47  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 48  1  0  0  0  0
 22 23  1  0  0  0  0
 22 31  2  0  0  0  0
 23 24  2  0  0  0  0
 23 49  1  0  0  0  0
 24 25  1  0  0  0  0
 24 50  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  2  0  0  0  0
 26 27  2  0  0  0  0
 26 51  1  0  0  0  0
 27 28  1  0  0  0  0
 27 52  1  0  0  0  0
 28 29  2  0  0  0  0
 28 53  1  0  0  0  0
 29 30  1  0  0  0  0
 29 54  1  0  0  0  0
 30 31  1  0  0  0  0
 31 55  1  0  0  0  0
 32 56  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-05-05, 1457👍, 0💬