Molecule FYI-1002498

A

Molecule Summary:

ID: FYI-1002498
Names:
InChIKey: PLGZJOUUTHDXSP-QZYMEUQESA-L
SMILES: Cc1ccccc1[N+]3=Cc2cc(Cl)cc(Cl)c2O[Cd]35Oc4c(Cl)cc(Cl)cc4C=[N+]5c6ccccc6C

Received at FYIcenter.com on: 2023-04-05

Molecule ID: FYI-1002498 Edit

Molecule Structure InChIKey: PLGZJOUUTHDXSP-QZYMEUQESA-L

Molecule Structure SMILES String: Cc1ccccc1[N+]3=Cc2cc(Cl)cc(Cl)c2O[Cd]35Oc4c(Cl)cc(Cl)cc4C=[N+]5c6ccccc6C

Download SDF Download SVG Structure in 2D SDF:

FYI-1002498
FYIcenter.com

 37 42  0  0  0  0  0  0  0  0999 V2000
    4.7695    8.9494    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5771    8.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3848    8.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1923    8.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.9494    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1923    6.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3848    6.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5771    6.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7695    6.1957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7695    4.8189    0.0000 Cd  0  0  0  0  0  0  0  0  0  0  0  0
    3.5771    4.1305    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6918    2.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7695    2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0048    3.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7695    0.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5771    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5882    0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3848    2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1087    4.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7695    3.4421    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.4228    2.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3848    3.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5485    5.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1923    2.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1923    1.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2043    0.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5771    1.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1123    2.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9619    5.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1543    4.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1543    3.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3466    2.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5389    3.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7314    2.7537    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.5389    4.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3466    5.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3466    6.8841    0.0000 Cl  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  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  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 13  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
 18 12  1  0  0  0  0
 19 11  2  0  0  0  0
 19  7  1  0  0  0  0
 20 10  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 22  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 27 21  1  0  0  0  0
 28 20  2  0  0  0  0
 29 10  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  2  0  0  0  0
 31 28  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  2  0  0  0  0
 34 33  1  0  0  0  0
 35 33  1  0  0  0  0
 36 35  2  0  0  0  0
 36 30  1  0  0  0  0
 37 36  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002498-3D
FYIcenter.com

 57 62  0  0  0  0  0  0  0  0999 V2000
    6.9270   -5.7460    1.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8867   -6.7456    1.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1168   -6.9367    1.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0639   -7.8470    1.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7944   -8.6477    0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6045   -8.4812   -0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6382   -7.4770   -0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5872   -7.0650   -0.9601 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.9791   -7.0527   -2.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8838   -5.8701   -2.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2876   -6.0592   -2.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1532   -4.9814   -2.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8964   -5.2124   -2.6575 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6348   -3.7039   -2.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2512   -3.4936   -2.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7834   -1.8228   -2.9529 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3437   -4.5911   -2.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0034   -4.4436   -2.4273 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9833   -5.5336   -0.9731 Cd  0  0  3  0  0  0  0  0  0  0  0  0
    3.0141   -6.6336   -1.1624 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8258   -6.0285   -0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5238   -6.4337   -1.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2108   -7.9713   -1.9038 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5887   -5.5874   -0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012   -4.3450   -0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7375   -3.2069   -0.1239 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8419   -4.0205    0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9421   -4.9048    0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2648   -4.8101    0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1131   -3.9891    0.3429 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7507   -2.5794    0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9215   -2.0991    1.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3997   -0.8076    1.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7421    0.0698    0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251   -0.3320   -0.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1247   -1.6504   -0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0265   -2.0245   -1.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3802   -4.7340    1.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6635   -6.0478    2.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9939   -5.7306    1.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3378   -6.3230    2.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0111   -7.9421    1.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5214   -9.3647   -0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5008   -9.1162   -1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6136   -7.8616   -2.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7303   -7.0465   -2.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3105   -2.8620   -2.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5918   -5.8645   -1.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8711   -3.0898    0.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6561   -5.8187    0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6132   -2.7573    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7095   -0.5058    2.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3277    1.0694    0.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    0.3713   -1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2861   -1.1604   -2.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5071   -2.7699   -2.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9412   -2.4008   -1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  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 41  1  0  0  0  0
  4  5  1  0  0  0  0
  4 42  1  0  0  0  0
  5  6  2  0  0  0  0
  5 43  1  0  0  0  0
  6  7  1  0  0  0  0
  6 44  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  3  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 45  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  2  0  0  0  0
 11 12  2  0  0  0  0
 11 46  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 47  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 28  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 48  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 49  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 50  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 36  2  0  0  0  0
 32 33  2  0  0  0  0
 32 51  1  0  0  0  0
 33 34  1  0  0  0  0
 33 52  1  0  0  0  0
 34 35  2  0  0  0  0
 34 53  1  0  0  0  0
 35 36  1  0  0  0  0
 35 54  1  0  0  0  0
 36 37  1  0  0  0  0
 37 55  1  0  0  0  0
 37 56  1  0  0  0  0
 37 57  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-26, 2416👍, 0💬