Molecule FYI-1002637

A

Molecule Summary:

ID: FYI-1002637
Names:
InChIKey: RPSNXHWGGZLWDB-WECHEHFVSA-M
SMILES: CCN(CC)c4ccc([N+]2=Cc1ccccc1[Fe]2(Cl)c3ccccc3)cc4

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

Molecule ID: FYI-1002637 Edit

Molecule Structure InChIKey: RPSNXHWGGZLWDB-WECHEHFVSA-M

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

Download SDF Download SVG Structure in 2D SDF:

FYI-1002637
FYIcenter.com

 27 30  0  0  0  0  0  0  0  0999 V2000
    0.4148    4.2013    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7502    3.7674    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    1.5306    5.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282    5.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4021    7.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0372    7.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2197    5.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1841    2.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4820    1.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1841    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5882    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2903    1.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5882    2.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0221    3.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8861    4.5927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.0077    6.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1022    6.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1022    8.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8861    8.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8861   10.2092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1022   10.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3182   10.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6702   10.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4542   10.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7074    8.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6702    6.6989    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
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 21  1  0  0  0  0
 25 24  1  0  0  0  0
 26 20  1  0  0  0  0
 27 26  2  0  0  0  0
 27 17  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002637-3D
FYIcenter.com

 51 54  0  0  0  0  0  0  0  0999 V2000
    0.9468    0.3277    0.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4640    0.0037    1.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0564   -1.3097    0.6304 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2191   -2.4035    0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0298   -2.4722   -1.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5320   -1.4883    0.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3507   -0.4718    1.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7980   -0.4893    1.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5351   -1.5159    0.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9915   -1.4605    0.3126 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.2284   -0.8749    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3752   -1.6938   -0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7955   -1.5184   -1.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6013   -2.6747   -1.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0410   -3.9484   -1.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6694   -4.0562   -1.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723   -2.9289   -0.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8543   -2.8974   -0.8244 Fe  0  0  3  0  0  0  0  0  0  0  0  0
    8.5945   -4.6515   -2.1862 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4407   -0.9159   -2.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2212   -0.8552   -3.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9634    0.3897   -4.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9141    1.5965   -3.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1580    1.5868   -1.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3930    0.3931   -1.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6964   -2.6566    0.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2492   -2.6380    0.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6949    1.3469    1.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3320   -0.3331    1.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6216    0.3896   -0.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6610    0.1419    2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9734    0.8224    0.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1962   -2.3180    0.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6266   -3.3964    0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5078   -1.5785   -1.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3440   -3.3041   -1.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9645   -2.7218   -2.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    0.4080    1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3017    0.3746    1.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4674    0.1551    0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3766   -0.5938   -1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6718   -2.6378   -1.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6427   -4.8526   -1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2056   -5.0256   -1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2801   -1.7579   -3.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8081    0.4370   -5.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6946    2.5514   -3.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1579    2.4975   -1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5272    0.5989   -0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1121   -3.5652   -0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026   -3.4955    0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2 31  1  0  0  0  0
  2 32  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
  6  7  1  0  0  0  0
  6 27  2  0  0  0  0
  7  8  2  0  0  0  0
  7 38  1  0  0  0  0
  8  9  1  0  0  0  0
  8 39  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  2  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  2  0  0  0  0
 15 43  1  0  0  0  0
 16 17  1  0  0  0  0
 16 44  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  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  2  0  0  0  0
 23 47  1  0  0  0  0
 24 25  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 27  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-25, 1635👍, 0💬