(2E,11E)-2,11-dibenzylidene-3,4,6,7,9,10-hexahydropentaphene-1,12-dione
Formula:C36H28O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2E,11E)-2,11-dibenzylidene-3,4,6,7,9,10-hexahydropentaphene-1,12-dione is not a drug-like molecule.
| MolName | (2E,11E)-2,11-dibenzylidene-3,4,6,7,9,10-hexahydropentaphene-1,12-dione |
| MolecularFormula | C36H28O2 |
| Smiles | O=C1c2cc(-c3cc(C(/C(/CC4)=C/c5ccccc5)=O)c4cc3CC3)c3cc2CC/C1=C\c1ccccc1 |
| InChI | InChI=1S/C36H28O2/c37-35-29(17-23-7-3-1-4-8-23)15-13-27-19-25-11-12-26-20-28-14-16-30(18-24-9-5-2-6-10-24)36(38)34(28)22-32(26)31(25)21-33(27)35/h1-10,17-22H,11-16H2 |
| InChIK | UZWIFKMCVNXCNQ-UHFFFAOYSA-N |
| TotalMolweight | 492.616 |
| Molweight | 492.616 |
| MonoisotopicMass | 492.20893 |
| CLogP | 8.498 |
| CLogS | -9.588 |
| H Acceptors | 2 |
| TotalSurfaceArea | 379.52 |
| Relative PSA | 0.068718 |
| PolarSurfaceArea | 34.14 |
| Druglikeness | -0.24405 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | |
| Shape Index | 0.52632 |
| Fragments | 1 |
| Non HAtoms | 38 |
| NonCHAtoms | 2 |
| Electronegative Atoms | 2 |
| Rotatable Bond | 2 |
| Rings Closures | 7 |
| Small Rings | 7 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 6 |
| Symmetricatoms | 21 |
| StereoCon |
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