2-(4-{1-[4-(1-cyano-1-phenylpropyl)phenyl]-1-oxo-1$l^{5},2-diazen-2-yl}phenyl)-2-phenylbutanenitrile

• ChemBase编号: 83416
• 分子式: C32H28N4O
• 平均质量: 484.59092
• 单一同位素质量: 484.22631154
• SMILES: [N+](=N\c1ccc(cc1)C(c1ccccc1)(C#N)CC)(/c1ccc(cc1)C(c1ccccc1)(C#N)CC)\[O-]
• Canonical SMILES: CCC(c1ccccc1)(c1ccc(cc1)/N=[N+](/c1ccc(cc1)C(c1ccccc1)(C#N)CC)\[O-])C#N
• InChI: InChI=1S/C32H28N4O/c1-3-31(23-33,25-11-7-5-8-12-25)27-15-19-29(20-16-27)35-36(37)30-21-17-28(18-22-30)32(4-2,24-34)26-13-9-6-10-14-26/h5-22H,3-4H2,1-2H3
• InChIKey: HROQGZDWKDTDTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{1-[4-(1-cyano-1-phenylpropyl)phenyl]-1-oxo-1$l^{5},2-diazen-2-yl}phenyl)-2-phenylbutanenitrile
• IUPAC传统名: 2-(4-{1-[4-(1-cyano-1-phenylpropyl)phenyl]-1-oxo-1$l^{5},2-diazen-2-yl}phenyl)-2-phenylbutanenitrile
• 别名: 1,2-di[4-(1-cyano-1-phenylpropyl)phenyl]diaz-1-en-1-ium-1-olate

登记号

• MDL号: MFCD00101497
• PubChem SID: 162070534
• PubChem CID: 2780259

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 7.6562834
• LogD (pH = 7.4): 7.6562834
• Log P: 7.6562834
• 摩尔折射率: 170.2297 cm^3
• 极化性: 55.65367 Å^3
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false