Molecule FYI-1002673

A

Molecule Summary:

ID: FYI-1002673
Names:
InChIKey: DLNTVWWVSZJVBY-UHFFFAOYSA-M
SMILES: Cc5cc(C4CC3c1cccc[n+]1[Fe](Cl)(c2ccc(C(C)C)cc2)N3N4)ccn5

Received at FYIcenter.com on: 2023-04-17

Molecule ID: FYI-1002673 Edit

Molecule Structure InChIKey: DLNTVWWVSZJVBY-UHFFFAOYSA-M

Molecule Structure SMILES String: Cc5cc(C4CC3c1cccc[n+]1[Fe](Cl)(c2ccc(C(C)C)cc2)N3N4)ccn5

Download SDF Download SVG Structure in 2D SDF:

FYI-1002673
FYIcenter.com

 29 33  0  0  0  0  0  0  0  0999 V2000
    4.8881    1.2653    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0278    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3692    1.5260    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.8710    0.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1348    1.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6331    2.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2503    2.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4878    3.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1356    3.4258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3730    4.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2540    5.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8917    7.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8816    8.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5193    9.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1670    9.7449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1771    8.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8248    9.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5394    7.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5611    5.1863    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  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 19  2  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  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 26  2  0  0  0  0
 28 22  1  0  0  0  0
 29 21  1  0  0  0  0
 29 18  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002673-3D
FYIcenter.com

 55 59  0  0  1  0  0  0  0  0999 V2000
   -1.1374    1.9153   -0.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7479    0.7717    0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5430   -0.3707    0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -1.4542    1.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0867   -2.6570    1.1712 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.6336   -3.9726    1.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3806   -4.8528    0.5931 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.0323   -4.8940   -0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1345   -4.7673    0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3682   -4.8662    0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4301   -5.1499   -1.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2381   -5.2100   -2.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0306   -5.0399   -1.4185 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.7485   -4.3968   -2.1753 Fe  0  0  3  0  0  0  0  0  0  0  0  0
   -2.4190   -6.5748   -1.8452 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7952   -3.7778   -2.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9811   -2.6292   -3.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1712   -1.8765   -3.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2355   -2.2588   -2.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4574   -1.3698   -2.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7639   -1.9965   -2.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6810   -0.9549   -0.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0771   -3.4721   -1.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8655   -4.1955   -1.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3694   -4.3813   -0.3461 N   0  0  3  0  0  0  0  0  0  0  0  0
   -2.4826   -2.9957   -0.1918 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0355   -1.3700    1.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7871   -0.1927    1.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3919    0.8377    1.0217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0634    1.6886   -1.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3227    2.1142   -1.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3156    2.8182    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4503   -0.4213   -0.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9996   -2.3141    1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5746   -4.4168    2.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9401   -3.9929    2.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5857   -5.9178    0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0896   -4.5587    1.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2692   -4.7238    0.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4035   -5.2489   -1.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3065   -5.3277   -3.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1591   -2.2262   -3.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2480   -0.9303   -3.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3263   -0.4205   -2.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0107   -2.9273   -2.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6771   -2.2084   -3.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6111   -1.2833   -2.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9030   -1.8335   -0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5491   -0.2573   -0.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7962   -0.4248   -0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8442   -3.8007   -0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7462   -5.0425   -1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7618   -2.6307   -0.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3630   -2.1706    2.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6898   -0.0982    2.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  2  3  1  0  0  0  0
  2 29  2  0  0  0  0
  3  4  2  0  0  0  0
  3 33  1  0  0  0  0
  4  5  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  7 37  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 38  1  0  0  0  0
 10 11  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  2  0  0  0  0
 11 40  1  0  0  0  0
 12 13  1  0  0  0  0
 12 41  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
 14 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  2  0  0  0  0
 17 18  2  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 24  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 26  1  0  0  0  0
 26 53  1  0  0  0  0
 27 28  2  0  0  0  0
 27 54  1  0  0  0  0
 28 29  1  0  0  0  0
 28 55  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-25, 382👍, 0💬