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

• ChemBase编号: 80907
• 分子式: C17H18N4P+
• 平均质量: 309.325381
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: tris(2-cyanoethyl)[(4-cyanophenyl)methyl]phosphanium
• IUPAC传统名: tris(2-cyanoethyl)[(4-cyanophenyl)methyl]phosphanium
• 别名: 4-{[1,1,1-tri(2-cyanoethyl)phosphonio]methyl}benzonitrile

登记号

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

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1759875
• LogD (pH = 7.4): 1.1759875
• Log P: 1.1759875
• 摩尔折射率: 87.2173 cm^3
• 极化性: 33.178333 Å^3
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true