N-[(diphenylphosphoroso)({[(pentamethylphenyl)methyl]sulfanyl})methylidene]bicyclo[2.2.1]hept-5-en-2-amine

• ChemBase ID: 80900
• Molecular Formular: C32H36NOPS
• Molecular Mass: 513.673101
• Monoisotopic Mass: 513.22552241
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)/C(=N\C1C2C=CC(C1)C2)/SCc1c(c(c(c(c1C)C)C)C)C
• Canonical SMILES: Cc1c(CS/C(=N/C2CC3CC2C=C3)/P(=O)(c2ccccc2)c2ccccc2)c(C)c(c(c1C)C)C
• InChI: InChI=1S/C32H36NOPS/c1-21-22(2)24(4)30(25(5)23(21)3)20-36-32(33-31-19-26-16-17-27(31)18-26)35(34,28-12-8-6-9-13-28)29-14-10-7-11-15-29/h6-17,26-27,31H,18-20H2,1-5H3
• InChIKey: WIUABJLTNQUZQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(diphenylphosphoroso)({[(pentamethylphenyl)methyl]sulfanyl})methylidene]bicyclo[2.2.1]hept-5-en-2-amine
• IUPAC Traditional name: N-[(diphenylphosphoroso)({[(pentamethylphenyl)methyl]sulfanyl})methylidene]bicyclo[2.2.1]hept-5-en-2-amine
• Synonyms: 2,3,4,5,6-pentamethylbenzyl N-bicyclo[2.2.1]hept-5-en-2-yloxo(diphenyl)phosphoranecarboximidothioate

Database IDs

• MDL Number: MFCD00118927
• PubChem SID: 162068019
• PubChem CID: 2776722

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 9.696932
• LogD (pH = 7.4): 9.697197
• Log P: 9.6972
• Molar Refractivity: 157.4461 cm^3
• Polarizability: 60.508354 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false