tris(4-methylphenyl)[(pentamethylphenyl)methyl]phosphanium chloride

• ChemBase ID: 80871
• Molecular Formular: C33H38ClP
• Molecular Mass: 501.081581
• Monoisotopic Mass: 500.23996553
• SMILES: [P+](c1ccc(cc1)C)(c1ccc(cc1)C)(c1ccc(cc1)C)Cc1c(c(c(c(c1C)C)C)C)C.[Cl-]
• Canonical SMILES: Cc1ccc(cc1)[P+](c1ccc(cc1)C)(c1ccc(cc1)C)Cc1c(C)c(C)c(c(c1C)C)C.[Cl-]
• InChI: InChI=1S/C33H38P.ClH/c1-22-9-15-30(16-10-22)34(31-17-11-23(2)12-18-31,32-19-13-24(3)14-20-32)21-33-28(7)26(5)25(4)27(6)29(33)8;/h9-20H,21H2,1-8H3;1H/q+1;/p-1
• InChIKey: VKONICLMFRTICV-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(4-methylphenyl)[(pentamethylphenyl)methyl]phosphanium chloride
• IUPAC Traditional name: tris(4-methylphenyl)[(pentamethylphenyl)methyl]phosphanium chloride
• Synonyms: tri(4-methylphenyl)(2,3,4,5,6-pentamethylbenzyl)phosphonium chloride

Database IDs

• MDL Number: MFCD00829855
• PubChem SID: 162067990
• PubChem CID: 2776692

CALCULATED PROPERTIES

• Acid pKa: 18.829626
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 10.459635
• LogD (pH = 7.4): 10.459635
• Log P: 10.459635
• Molar Refractivity: 152.1634 cm^3
• Polarizability: 58.19535 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false