3,3-dimethyl-2-oxo-N,N,N-triphenylbutanecarbohydrazonoyl cyanide

• ChemBase编号: 83386
• 分子式: C25H24N3OP
• 平均质量: 413.451321
• 单一同位素质量: 413.16569903
• SMILES: N(=P(c1ccccc1)(c1ccccc1)c1ccccc1)/N=C(/C(=O)C(C)(C)C)\C#N
• Canonical SMILES: N#C/C(=N\N=P(c1ccccc1)(c1ccccc1)c1ccccc1)/C(=O)C(C)(C)C
• InChI: InChI=1S/C25H24N3OP/c1-25(2,3)24(29)23(19-26)27-28-30(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18H,1-3H3
• InChIKey: AEUYIQQSCASXIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-2-oxo-N,N,N-triphenylbutanecarbohydrazonoyl cyanide
• IUPAC传统名: 3,3-dimethyl-2-oxo-N,N,N-triphenylbutanecarbohydrazonoyl cyanide
• 别名: 4,4-dimethyl-3-oxo-2-[2-(1,1,1-triphenyl-lambda~5~-phosphanylidene)hydrazono]pentanenitrile

登记号

• MDL号: MFCD00831193
• PubChem SID: 162070504
• PubChem CID: 9582279

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 8.5536
• LogD (pH = 7.4): 8.5536
• Log P: 8.5536
• 摩尔折射率: 123.6116 cm^3
• 极化性: 46.948353 Å^3
• 极化表面积: 65.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false