[2-(4-fluorophenyl)-1-(phenylformamido)ethenyl]triphenylphosphanium perchlorate

• ChemBase ID: 96275
• Molecular Formular: C33H26ClFNO5P
• Molecular Mass: 601.9884042
• Monoisotopic Mass: 601.12211547
• SMILES: N(/C(=C\c1ccc(cc1)F)/[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)c1ccccc1.[Cl](=O)(=O)(=O)[O-]
• Canonical SMILES: [O-][Cl](=O)(=O)=O.Fc1ccc(cc1)/C=C(/[P+](c1ccccc1)(c1ccccc1)c1ccccc1)\NC(=O)c1ccccc1
• InChI: InChI=1S/C33H25FNOP.ClHO4/c34-28-23-21-26(22-24-28)25-32(35-33(36)27-13-5-1-6-14-27)37(29-15-7-2-8-16-29,30-17-9-3-10-18-30)31-19-11-4-12-20-31;2-1(3,4)5/h1-25H;(H,2,3,4,5)
• InChIKey: YUINMFHMSQUSJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-fluorophenyl)-1-(phenylformamido)ethenyl]triphenylphosphanium perchlorate
• IUPAC Traditional name: [2-(4-fluorophenyl)-1-(phenylformamido)ethenyl]triphenylphosphanium perchlorate ion
• Synonyms: N1-[2-(4-fluorophenyl)-1-(1,1,1-triphenylphosphonio)vinyl]benzamide perchlorate

Database IDs

• MDL Number: MFCD00667723
• PubChem SID: 162082924
• PubChem CID: 6508913

CALCULATED PROPERTIES

• Acid pKa: 13.019862
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 7.984672
• LogD (pH = 7.4): 7.984671
• Log P: 7.984672
• Molar Refractivity: 160.047 cm^3
• Polarizability: 57.701355 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false