tris(2-cyanoethyl)[(3,5-dicyanophenyl)methyl]phosphanium bromide

• ChemBase ID: 80943
• Molecular Formular: C18H17BrN5P
• Molecular Mass: 414.238841
• Monoisotopic Mass: 413.0404942
• SMILES: N#Cc1cc(cc(c1)C#N)C[P+](CCC#N)(CCC#N)CCC#N.[Br-]
• Canonical SMILES: N#CCC[P+](Cc1cc(C#N)cc(c1)C#N)(CCC#N)CCC#N.[Br-]
• InChI: InChI=1S/C18H17N5P.BrH/c19-4-1-7-24(8-2-5-20,9-3-6-21)15-18-11-16(13-22)10-17(12-18)14-23;/h10-12H,1-3,7-9,15H2;1H/q+1;/p-1
• InChIKey: FVFWUKPNJYLYJB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(2-cyanoethyl)[(3,5-dicyanophenyl)methyl]phosphanium bromide
• IUPAC Traditional name: tris(2-cyanoethyl)[(3,5-dicyanophenyl)methyl]phosphanium bromide
• Synonyms: tris(2-cyanoethyl)(3,5-dicyanobenzyl)phosphonium bromide

Database IDs

• MDL Number: MFCD01566070
• PubChem SID: 162068062
• PubChem CID: 2776769

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0320836
• LogD (pH = 7.4): 1.0320836
• Log P: 1.0320836
• Molar Refractivity: 92.9389 cm^3
• Polarizability: 35.015858 Å^3
• Polar Surface Area: 118.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true