Molecule FYI-1002635

A

Molecule Summary:

ID: FYI-1002635
Names:
InChIKey: NDPQRTYTTCZMGZ-DPSBJRLESA-M
SMILES: CCNc4ccc([N+]2=Cc1ccccc1[Fe]2(Cl)c3ccccc3)cc4

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

Molecule ID: FYI-1002635 Edit

Molecule Structure InChIKey: NDPQRTYTTCZMGZ-DPSBJRLESA-M

Molecule Structure SMILES String: CCNc4ccc([N+]2=Cc1ccccc1[Fe]2(Cl)c3ccccc3)cc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1002635
FYIcenter.com

 25 28  0  0  0  0  0  0  0  0999 V2000
    8.8726    1.7811    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5806    3.1548    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    7.4891    2.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3312    2.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0866    1.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3394    0.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6174    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7088    0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5203    4.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9247    4.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6270    5.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9247    6.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5203    6.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8181    5.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4443    5.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2976    3.7260    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0149    3.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8651    3.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6488    3.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6488    1.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4325    0.9172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    1.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7798    0.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0813    1.6194    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
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 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 20  1  0  0  0  0
 25 24  2  0  0  0  0
 25 17  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002635-3D
FYIcenter.com

 45 48  0  0  0  0  0  0  0  0999 V2000
    3.0891    6.7666   -0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995    5.8814    0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9451    4.4703   -0.0055 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9240    3.5131    0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1137    3.9312    1.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1738    3.0647    1.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0552    1.7673    0.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2090    1.0202    0.4448 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.2459   -0.2363    0.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2063   -0.9377   -0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2201   -2.3210   -0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0595   -2.8949   -1.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9080   -2.0812   -1.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9132   -0.6866   -1.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0214   -0.1253   -0.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5685    1.8869   -0.8012 Fe  0  0  3  0  0  0  0  0  0  0  0  0
    9.1657    4.1560   -0.8367 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.5498    2.1345    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1969    3.3739   -0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4681    3.6408    0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1195    2.6845    1.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4994    1.4581    1.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2287    1.1768    0.7946 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8269    1.2838    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7611    2.1600    0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3761    7.8213   -0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1510    6.5342    0.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9546    6.6246   -1.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3084    6.0621    1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1446    6.1615   -0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1338    4.1697   -0.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2847    4.9518    1.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1153    3.4335    1.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4837   -0.7498    1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5303   -2.9302    0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0183   -3.9624   -1.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5187   -2.5293   -2.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5055   -0.0528   -2.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7374    4.1480   -0.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9474    4.5945    0.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1015    2.8993    1.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0076    0.7294    1.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7728    0.2295    1.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7366    0.2688   -0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8584    1.7982   -0.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  2 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3  4  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4 25  2  0  0  0  0
  5  6  2  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  2  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  2  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  2  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-25, 457👍, 0💬