1,3-diphenyl-1H-1,2,10a$l^{5}-[1$l^{5},2,3]triazolo[1,5-a]quinolin-10a-ylium; tetrafluoroboranuide

• ChemBase编号: 95991
• 分子式: C22H16BF4N3
• 平均质量: 409.1871528
• 单一同位素质量: 409.13734081
• SMILES: [n+]12c(ccc3ccccc13)c(nn2c1ccccc1)c1ccccc1.[B-](F)(F)(F)F
• Canonical SMILES: c1ccc(cc1)c1nn([n+]2c1ccc1c2cccc1)c1ccccc1.F[B-](F)(F)F
• InChI: InChI=1S/C22H16N3.BF4/c1-3-10-18(11-4-1)22-21-16-15-17-9-7-8-14-20(17)24(21)25(23-22)19-12-5-2-6-13-19;2-1(3,4)5/h1-16H;/q+1;-1
• InChIKey: FNWHMJYGLXTFNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-diphenyl-1H-1,2,10a$l^{5}-[1$l^{5},2,3]triazolo[1,5-a]quinolin-10a-ylium; tetrafluoroboranuide
• IUPAC传统名: 1,3-diphenyl-1,2,10a$l^{5}-[1$l^{5},2,3]triazolo[1,5-a]quinolin-10a-ylium tetrafluoroborate
• 别名: 1,3-diphenyl-1H-[1,2,3]triazolo[1,5-a]quinolin-10-ium tetrafluoroborate

登记号

• MDL号: MFCD00176843
• PubChem SID: 162082640
• PubChem CID: 2780777

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.6921258
• LogD (pH = 7.4): 2.6921258
• Log P: 2.6921258
• 摩尔折射率: 121.316 cm^3
• 极化性: 42.423595 Å^3
• 极化表面积: 21.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true