[5-(methylsulfanyl)-2-phenyl-1H-imidazol-4-yl]triphenylphosphanium iodide

• ChemBase ID: 80298
• Molecular Formular: C28H24IN2PS
• Molecular Mass: 578.446791
• Monoisotopic Mass: 578.04425441
• SMILES: n1c(c2ccccc2)[nH]c(c1[P+](c1ccccc1)(c1ccccc1)c1ccccc1)SC.[I-]
• Canonical SMILES: CSc1[nH]c(nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.[I-]
• InChI: InChI=1S/C28H24N2PS.HI/c1-32-28-27(29-26(30-28)22-14-6-2-7-15-22)31(23-16-8-3-9-17-23,24-18-10-4-11-19-24)25-20-12-5-13-21-25;/h2-21H,1H3,(H,29,30);1H/q+1;/p-1
• InChIKey: XVTMSCBNJYLLGR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(methylsulfanyl)-2-phenyl-1H-imidazol-4-yl]triphenylphosphanium iodide
• IUPAC Traditional name: [5-(methylsulfanyl)-2-phenyl-1H-imidazol-4-yl]triphenylphosphanium iodide
• Synonyms: [5-(methylthio)-2-phenyl-1H-imidazol-4-yl](triphenyl)phosphonium iodide

Database IDs

• MDL Number: MFCD00547102
• PubChem SID: 162067418
• PubChem CID: 2775992

CALCULATED PROPERTIES

• Acid pKa: 4.6607037
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 6.6624026
• LogD (pH = 7.4): 6.3902755
• Log P: 7.296459
• Molar Refractivity: 147.4793 cm^3
• Polarizability: 54.157513 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false