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

• ChemBase ID: 80857
• Molecular Formular: C30H29Cl4P
• Molecular Mass: 562.337021
• Monoisotopic Mass: 560.07609828
• SMILES: [P+](c1ccc(cc1)Cl)(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)Cc1c(c(c(c(c1C)C)C)C)C.[Cl-]
• Canonical SMILES: Clc1ccc(cc1)[P+](c1ccc(cc1)Cl)(c1ccc(cc1)Cl)Cc1c(C)c(C)c(c(c1C)C)C.[Cl-]
• InChI: InChI=1S/C30H29Cl3P.ClH/c1-19-20(2)22(4)30(23(5)21(19)3)18-34(27-12-6-24(31)7-13-27,28-14-8-25(32)9-15-28)29-16-10-26(33)11-17-29;/h6-17H,18H2,1-5H3;1H/q+1;/p-1
• InChIKey: VABOBKHMRXPXFB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01569949
• PubChem SID: 162067976
• PubChem CID: 2776668

CALCULATED PROPERTIES

• Acid pKa: 15.346782
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 10.731505
• LogD (pH = 7.4): 10.731505
• Log P: 10.731505
• Molar Refractivity: 151.4542 cm^3
• Polarizability: 58.365448 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false