tris(2-cyanoethyl)[(4-cyanophenyl)methyl]phosphanium

• ChemBase ID: 80907
• Molecular Formular: C17H18N4P+
• Molecular Mass: 309.325381
• Monoisotopic Mass: 309.12690823
• SMILES: N#CCC[P+](Cc1ccc(cc1)C#N)(CCC#N)CCC#N
• Canonical SMILES: N#CCC[P+](Cc1ccc(cc1)C#N)(CCC#N)CCC#N
• InChI: InChI=1S/C17H18N4P/c18-8-1-11-22(12-2-9-19,13-3-10-20)15-17-6-4-16(14-21)5-7-17/h4-7H,1-3,11-13,15H2/q+1
• InChIKey: IINUKIOYHBDWTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(2-cyanoethyl)[(4-cyanophenyl)methyl]phosphanium
• IUPAC Traditional name: tris(2-cyanoethyl)[(4-cyanophenyl)methyl]phosphanium
• Synonyms: 4-{[1,1,1-tri(2-cyanoethyl)phosphonio]methyl}benzonitrile

Database IDs

• MDL Number: MFCD00118995
• PubChem SID: 162068026
• PubChem CID: 2776732

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1759875
• LogD (pH = 7.4): 1.1759875
• Log P: 1.1759875
• Molar Refractivity: 87.2173 cm^3
• Polarizability: 33.178333 Å^3
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true