3-(2-phenylphenyl)-1,2,4,5,10,11-hexaazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene

• ChemBase编号: 381171
• 分子式: C18H12N6
• 平均质量: 312.32808
• 单一同位素质量: 312.11234441
• SMILES: n12c(nnc2ccc2n1cnn2)c1c(c2ccccc2)cccc1
• Canonical SMILES: c1ccc(cc1)c1ccccc1c1nnc2n1n1cnnc1cc2
• InChI: InChI=1S/C18H12N6/c1-2-6-13(7-3-1)14-8-4-5-9-15(14)18-22-21-17-11-10-16-20-19-12-23(16)24(17)18/h1-12H
• InChIKey: GXZLFOAMPRKNCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-phenylphenyl)-1,2,4,5,10,11-hexaazatricyclo[7.3.0.0^2,^6]dodeca-3,5,7,9,11-pentaene
• IUPAC传统名: 3-(2-phenylphenyl)-1,2,4,5,10,11-hexaazatricyclo[7.3.0.0^2,^6]dodeca-3,5,7,9,11-pentaene
• 别名: 1-(2-biphenylyl)bis[1,2,4]triazolo[3,4-f:4',3'-b]pyridazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.988238
• LogD (pH = 7.4): 2.9883
• Log P: 2.9883008
• 摩尔折射率: 124.453 cm^3
• 极化性: 35.73262 Å^3
• 极化表面积: 60.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.97
• LOG S: -1.96
• 极化表面积: 60.38 Å^2
• 可自由旋转的化学键: 2