2,2,4-tris(dimethylamino)-6-(trichloromethyl)-1,3,2$l^{5}-diazaphosphinine-5-carbonitrile

• ChemBase编号: 81987
• 分子式: C11H18Cl3N6P
• 平均质量: 371.633581
• 单一同位素质量: 370.03961428
• SMILES: P1(=NC(=C(C(=N1)C(Cl)(Cl)Cl)C#N)N(C)C)(N(C)C)N(C)C
• Canonical SMILES: N#CC1=C(N=P(N=C1C(Cl)(Cl)Cl)(N(C)C)N(C)C)N(C)C
• InChI: InChI=1S/C11H18Cl3N6P/c1-18(2)10-8(7-15)9(11(12,13)14)16-21(17-10,19(3)4)20(5)6/h1-6H3
• InChIKey: KUUVAMSMRNZQPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,4-tris(dimethylamino)-6-(trichloromethyl)-1,3,2$l^{5}-diazaphosphinine-5-carbonitrile
• IUPAC传统名: 2,2,4-tris(dimethylamino)-6-(trichloromethyl)-1,3,2$l^{5}-diazaphosphinine-5-carbonitrile
• 别名: 2,2,4-tri(dimethylamino)-6-(trichloromethyl)-1,3,2lambda~5~-diazaphosphinine-5-carbonitrile

登记号

• MDL号: MFCD00196032
• PubChem SID: 162069106
• PubChem CID: 2777986

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3132696
• LogD (pH = 7.4): 1.3132793
• Log P: 1.3132794
• 摩尔折射率: 101.0882 cm^3
• 极化性: 34.38689 Å^3
• 极化表面积: 58.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true