[(diphenylphosphoroso)({[(pentamethylphenyl)methyl]sulfanyl})methylidene](methyl)amine

• ChemBase编号: 80899
• 分子式: C26H30NOPS
• 平均质量: 435.561261
• 单一同位素质量: 435.17857222
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)/C(=N/C)/SCc1c(c(c(c(c1C)C)C)C)C
• Canonical SMILES: C/N=C(/P(=O)(c1ccccc1)c1ccccc1)\SCc1c(C)c(C)c(c(c1C)C)C
• InChI: InChI=1S/C26H30NOPS/c1-18-19(2)21(4)25(22(5)20(18)3)17-30-26(27-6)29(28,23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-16H,17H2,1-6H3
• InChIKey: MNHPIJZIABAFMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(diphenylphosphoroso)({[(pentamethylphenyl)methyl]sulfanyl})methylidene](methyl)amine
• IUPAC传统名: [(diphenylphosphoroso)({[(pentamethylphenyl)methyl]sulfanyl})methylidene](methyl)amine
• 别名: 2,3,4,5,6-pentamethylbenzyl N-methyloxo(diphenyl)phosphoranecarboximidothioate

登记号

• MDL号: MFCD00118923
• PubChem SID: 162068018
• PubChem CID: 2776721

理论计算性质

• Log P: 8.5393
• 摩尔折射率: 132.6983 cm^3
• 极化性: 51.14399 Å^3
• 极化表面积: 29.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 8.5356865
• LogD (pH = 7.4): 8.539254