[(4-cyanophenyl)methyl]triphenylphosphanium bromide

• ChemBase ID: 82248
• Molecular Formular: C26H21BrNP
• Molecular Mass: 458.329401
• Monoisotopic Mass: 457.05949831
• SMILES: [P+](c1ccccc1)(c1ccccc1)(c1ccccc1)Cc1ccc(cc1)C#N.[Br-]
• Canonical SMILES: N#Cc1ccc(cc1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
• InChI: InChI=1S/C26H21NP.BrH/c27-20-22-16-18-23(19-17-22)21-28(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26;/h1-19H,21H2;1H/q+1;/p-1
• InChIKey: WPYOTRVXXHYEJK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-cyanophenyl)methyl]triphenylphosphanium bromide
• IUPAC Traditional name: [(4-cyanophenyl)methyl]triphenylphosphanium bromide
• Synonyms: (4-cyanobenzyl)(triphenyl)phosphonium bromide

Database IDs

• MDL Number: MFCD01763819
• PubChem SID: 162069367
• PubChem CID: 2778276

CALCULATED PROPERTIES

• Acid pKa: 16.409334
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.20836
• LogD (pH = 7.4): 6.20836
• Log P: 6.20836
• Molar Refractivity: 117.5554 cm^3
• Polarizability: 45.85447 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false