Molecule FYI-1002733

A

Molecule Summary:

ID: FYI-1002733
Names:
InChIKey: SHWCSCRIUDKMRT-UHFFFAOYSA-M
SMILES: Cc1cnccc1C5CC4c2cccc[n+]2[Fe](Cl)(c3ccccc3)[NH+]4N5

Received at FYIcenter.com on: 2023-04-19

Molecule ID: FYI-1002733 Edit

Molecule Structure InChIKey: SHWCSCRIUDKMRT-UHFFFAOYSA-M

Molecule Structure SMILES String: Cc1cnccc1C5CC4c2cccc[n+]2[Fe](Cl)(c3ccccc3)[NH+]4N5

Download SDF Download SVG Structure in 2D SDF:

FYI-1002733
FYIcenter.com

 26 30  0  0  0  0  0  0  0  0999 V2000
    6.1431    9.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3555    8.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3555    7.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1431    6.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8642    7.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9274    6.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5580    6.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    4.6776    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6906    4.1082    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    3.9817    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9412    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2323    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5638    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6042    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3131    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6274    5.1486    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.9968    5.4397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5680    9.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6026    3.2272    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1327    4.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    6.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    6.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5680    6.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7804    7.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7804    8.9320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  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  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  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
 15 10  1  0  0  0  0
 16  9  1  0  0  0  0
 16  6  1  0  0  0  0
 17 16  1  0  0  0  0
 17  4  1  0  0  0  0
 18  2  1  0  0  0  0
 19  9  1  0  0  0  0
 20  8  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  7  1  0  0  0  0
 24  3  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 18 26  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002733-3D
FYIcenter.com

 47 51  0  0  1  0  0  0  0  0999 V2000
   -2.1989    2.2305    0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3036    1.1145   -0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9281   -0.0036   -0.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1986   -1.0697   -1.3220 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1475   -1.1001   -1.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8278   -0.0052   -0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1265    1.1463   -0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9061    2.3524    0.3136 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.8882    1.9439    1.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2653    2.4041    0.8719 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2161    1.7621   -0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6713    0.4310   -0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4860   -0.0081   -1.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8773    0.8778   -2.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5206    2.2179   -2.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7279    2.6241   -1.1072 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.1982    4.5146   -0.7935 Fe  0  0  3  0  0  0  0  0  0  0  0  0
    5.8636    5.4833   -2.0308 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0773    4.9233    1.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7953    4.0053    2.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3627    4.4078    3.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2031    5.7118    3.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4632    6.6164    2.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9234    6.2322    1.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7948    3.6432    0.2507 N   0  3  3  0  0  0  0  0  0  0  0  0
    1.7551    3.1369   -0.6067 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2782    2.0102   -0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9426    3.1159   -0.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0770    2.3948    1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0029   -0.0179   -1.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6926   -1.9733   -1.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8985   -0.0632   -0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1693    3.0922    0.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7209    1.0007    1.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6803    2.7040    2.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8818    2.4890    1.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4019   -0.2673    0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8103   -1.0405   -1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4720    0.5359   -3.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8542    2.9164   -2.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9726    2.9766    1.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9380    3.7066    3.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6506    6.0161    4.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3164    7.6224    3.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3566    6.9581    1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3822    4.3544    0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439    2.5231   -1.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3 30  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  2  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 25  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  2  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  2  0  0  0  0
 22 43  1  0  0  0  0
 23 24  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 26  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-25, 1506👍, 0💬