(Z)-2-[(E)-N-diphenylboranyl-C-(trifluoromethyl)carbonimidoyl]-3-(furan-2-ylmethylamino)-1-phenylbut-2-en-1-one
Formula:C29H24N2O2BF3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(Z)-2-[(E)-N-diphenylboranyl-C-(trifluoromethyl)carbonimidoyl]-3-(furan-2-ylmethylamino)-1-phenylbut-2-en-1-one is not a drug-like molecule.
| MolName | (Z)-2-[(E)-N-diphenylboranyl-C-(trifluoromethyl)carbonimidoyl]-3-(furan-2-ylmethylamino)-1-phenylbut-2-en-1-one |
| MolecularFormula | C29H24N2O2BF3 |
| Smiles | C/C(/NCc1ccco1)=C(\C(\C(F)(F)F)=N/B(c1ccccc1)c1ccccc1)/C(c1ccccc1)=O |
| InChI | InChI=1S/C29H24BF3N2O2/c1-21(34-20-25-18-11-19-37-25)26(27(36)22-12-5-2-6-13-22)28(29(31,32)33)35-30(23-14-7-3-8-15-23)24-16-9-4-10-17-24/h2-19,34H,20H2,1H3 |
| InChIK | SHHNTGUYLWYCFH-UHFFFAOYSA-N |
| TotalMolweight | 500.327 |
| Molweight | 500.327 |
| MonoisotopicMass | 500.188292 |
| CLogP | 6.0227 |
| CLogS | -6.086 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 387.41 |
| Relative PSA | 0.12937 |
| PolarSurfaceArea | 54.6 |
| Druglikeness | -13.057 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | twice activated DB; unwanted atom |
| Shape Index | 0.37838 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 10 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 3 |
| Symmetricatoms | 12 |
| BasicNitrogens | 1 |
| StereoCon |
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