(Z)-3-(benzylamino)-2-[(E)-N-diphenylboranyl-C-(trifluoromethyl)carbonimidoyl]-1-phenylbut-2-en-1-one
Formula:C31H26N2OBF3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(Z)-3-(benzylamino)-2-[(E)-N-diphenylboranyl-C-(trifluoromethyl)carbonimidoyl]-1-phenylbut-2-en-1-one is not a drug-like molecule.
| MolName | (Z)-3-(benzylamino)-2-[(E)-N-diphenylboranyl-C-(trifluoromethyl)carbonimidoyl]-1-phenylbut-2-en-1-one |
| MolecularFormula | C31H26N2OBF3 |
| Smiles | C/C(/NCc1ccccc1)=C(\C(\C(F)(F)F)=N/B(c1ccccc1)c1ccccc1)/C(c1ccccc1)=O |
| InChI | InChI=1S/C31H26BF3N2O/c1-23(36-22-24-14-6-2-7-15-24)28(29(38)25-16-8-3-9-17-25)30(31(33,34)35)37-32(26-18-10-4-11-19-26)27-20-12-5-13-21-27/h2-21,36H,22H2,1H3 |
| InChIK | GBILAVVAHDWPNL-UHFFFAOYSA-N |
| TotalMolweight | 510.365 |
| Molweight | 510.365 |
| MonoisotopicMass | 510.209027 |
| CLogP | 6.834 |
| CLogS | -6.404 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 397.72 |
| Relative PSA | 0.090541 |
| PolarSurfaceArea | 41.46 |
| Druglikeness | -13.005 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | twice activated DB; unwanted atom |
| Shape Index | 0.39474 |
| Fragments | 1 |
| Non HAtoms | 38 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 10 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 3 |
| Symmetricatoms | 14 |
| BasicNitrogens | 1 |
| StereoCon |
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