6-bromo-1-(4-fluorophenyl)-1H-1,2,3,4$l^{5}-[1$l^{5},2,3,4]tetrazolo[5,1-a]isoquinolin-4-ylium; tetrafluoroboranuide

• ChemBase编号: 95814
• 分子式: C15H9BBrF5N4
• 平均质量: 430.965776
• 单一同位素质量: 430.00237981
• SMILES: [n+]12c(c3ccccc3c(c1)Br)n(c1ccc(cc1)F)nn2.[B-](F)(F)(F)F
• Canonical SMILES: F[B-](F)(F)F.Fc1ccc(cc1)n1nn[n+]2c1c1ccccc1c(c2)Br
• InChI: InChI=1S/C15H9BrFN4.BF4/c16-14-9-20-15(13-4-2-1-3-12(13)14)21(19-18-20)11-7-5-10(17)6-8-11;2-1(3,4)5/h1-9H;/q+1;-1
• InChIKey: IYXUJEGXZMRHQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-bromo-1-(4-fluorophenyl)-1H-1,2,3,4$l^{5}-[1$l^{5},2,3,4]tetrazolo[5,1-a]isoquinolin-4-ylium; tetrafluoroboranuide
• IUPAC传统名: 6-bromo-1-(4-fluorophenyl)-1,2,3,4$l^{5}-[1$l^{5},2,3,4]tetrazolo[5,1-a]isoquinolin-4-ylium tetrafluoroborate
• 别名: 6-bromo-1-(4-fluorophenyl)-1H-[1,2,3,4]tetraazolo[5,1-a]isoquinolin-4-ium tetrafluoroborate

登记号

• MDL号: MFCD00219266
• PubChem SID: 162082463
• PubChem CID: 2780450

理论计算性质

• Acid pKa: 16.580296
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1213613
• LogD (pH = 7.4): 2.1213613
• Log P: 2.1213613
• 摩尔折射率: 90.9975 cm^3
• 极化性: 31.963228 Å^3
• 极化表面积: 34.81 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true