1-[(diphenylphosphoroso)methyl]-2,3,4,5,6-pentamethylbenzene

• ChemBase ID: 80897
• Molecular Formular: C24H27OP
• Molecular Mass: 362.444341
• Monoisotopic Mass: 362.17995211
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)Cc1c(c(c(c(c1C)C)C)C)C
• Canonical SMILES: Cc1c(CP(=O)(c2ccccc2)c2ccccc2)c(C)c(c(c1C)C)C
• InChI: InChI=1S/C24H27OP/c1-17-18(2)20(4)24(21(5)19(17)3)16-26(25,22-12-8-6-9-13-22)23-14-10-7-11-15-23/h6-15H,16H2,1-5H3
• InChIKey: LVJBDMNJQPSKMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(diphenylphosphoroso)methyl]-2,3,4,5,6-pentamethylbenzene
• IUPAC Traditional name: 1-[(diphenylphosphoroso)methyl]-2,3,4,5,6-pentamethylbenzene
• Synonyms: 2,3,4,5,6-pentamethylbenzyl(diphenyl)phosphine oxide

Database IDs

• MDL Number: MFCD00118919
• PubChem SID: 162068016
• PubChem CID: 2776719

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.2565
• LogD (pH = 7.4): 7.2565
• Log P: 7.2565
• Molar Refractivity: 113.1624 cm^3
• Polarizability: 43.665455 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false