(phenanthren-9-ylmethyl)triphenylphosphanium chloride

• ChemBase ID: 85293
• Molecular Formular: C33H26ClP
• Molecular Mass: 488.986301
• Monoisotopic Mass: 488.14606514
• SMILES: [P+](c1ccccc1)(c1ccccc1)(c1ccccc1)Cc1c2c(c3c(c1)cccc3)cccc2.[Cl-]
• Canonical SMILES: c1ccc(cc1)[P+](c1ccccc1)(c1ccccc1)Cc1cc2ccccc2c2c1cccc2.[Cl-]
• InChI: InChI=1S/C33H26P.ClH/c1-4-15-28(16-5-1)34(29-17-6-2-7-18-29,30-19-8-3-9-20-30)25-27-24-26-14-10-11-21-31(26)33-23-13-12-22-32(27)33;/h1-24H,25H2;1H/q+1;/p-1
• InChIKey: FYBRVNGSRANOBX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (phenanthren-9-ylmethyl)triphenylphosphanium chloride
• IUPAC Traditional name: (phenanthren-9-ylmethyl)triphenylphosphanium chloride
• Synonyms: (9-phenanthrylmethyl)(triphenyl)phosphonium chloride

Database IDs

• MDL Number: MFCD01570928
• PubChem SID: 162072409
• PubChem CID: 2795277

CALCULATED PROPERTIES

• Molar Refractivity: 144.7342 cm^3
• Polarizability: 59.356075 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false
• Acid pKa: 19.115385
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 8.331218
• LogD (pH = 7.4): 8.331218
• Log P: 8.331218