triphenyl[2-(2-phenylethenyl)-5-(pyrrolidin-1-yl)-1,3-oxazol-4-yl]phosphanium iodide

• ChemBase ID: 85221
• Molecular Formular: C33H30IN2OP
• Molecular Mass: 628.482331
• Monoisotopic Mass: 628.11404822
• SMILES: n1c(/C=C\c2ccccc2)oc(c1[P+](c1ccccc1)(c1ccccc1)c1ccccc1)N1CCCC1.[I-]
• Canonical SMILES: c1ccc(cc1)/C=C\c1oc(c(n1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)N1CCCC1.[I-]
• InChI: InChI=1S/C33H30N2OP.HI/c1-5-15-27(16-6-1)23-24-31-34-32(33(36-31)35-25-13-14-26-35)37(28-17-7-2-8-18-28,29-19-9-3-10-20-29)30-21-11-4-12-22-30;/h1-12,15-24H,13-14,25-26H2;1H/q+1;/p-1
• InChIKey: MBYKOKXMYFJFEG-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: triphenyl[2-(2-phenylethenyl)-5-(pyrrolidin-1-yl)-1,3-oxazol-4-yl]phosphanium iodide
• IUPAC Traditional name: triphenyl[2-(2-phenylethenyl)-5-(pyrrolidin-1-yl)-1,3-oxazol-4-yl]phosphanium iodide
• Synonyms: (2-Styryl-5-tetrahydro-1H-pyrrol-1-yl-1,3-oxazol-4-yl)(triphenyl)phosphonium iodide

Database IDs

• MDL Number: MFCD00790540
• PubChem SID: 162072337
• PubChem CID: 71299509

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.7828712
• LogD (pH = 7.4): 7.7828712
• Log P: 7.7828712
• Molar Refractivity: 154.1999 cm^3
• Polarizability: 59.063858 Å^3
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false