1-[(E)-2-(3-nitrophenyl)ethenyl]-2,4,6-triphenylpyridin-1-ium
Formula:C31H23N2O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-[(E)-2-(3-nitrophenyl)ethenyl]-2,4,6-triphenylpyridin-1-ium is a drug-like molecule.
| MolName | 1-[(E)-2-(3-nitrophenyl)ethenyl]-2,4,6-triphenylpyridin-1-ium |
| MolecularFormula | C31H23N2O2 |
| Smiles | [O-][N+](c1cc(/C=C/[n+](c(-c2ccccc2)cc(-c2ccccc2)c2)c2-c2ccccc2)ccc1)=O |
| InChI | InChI=1S/C31H23N2O2/c34-33(35)29-18-10-11-24(21-29)19-20-32-30(26-14-6-2-7-15-26)22-28(25-12-4-1-5-13-25)23-31(32)27-16-8-3-9-17-27/h1-23H/q+1 |
| InChIK | WIGDFCJHNSRBIU-UHFFFAOYSA-N |
| TotalMolweight | 455.536 |
| Molweight | 455.536 |
| MonoisotopicMass | 455.175953 |
| CLogP | 2.5382 |
| CLogS | -8.417 |
| H Acceptors | 4 |
| TotalSurfaceArea | 359.77 |
| Relative PSA | 0.092226 |
| PolarSurfaceArea | 49.7 |
| Druglikeness | -7.0942 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.42857 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 30 |
| Sp3Atoms | 1 |
| Symmetricatoms | 12 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 1-[(E)-2-(3-nitrophenyl)ethenyl]-2,4,6-triphenylpyridin-1-ium | 2 - 1-[(E)-2-(3-nitrophenyl)ethenyl]-2,4,6-triphenylpyridin-1-ium
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