2-phenyl-2H-1,2,3,4$l^{5}-[1$l^{5},2,3,4]tetrazolo[5,1-a]isoquinolin-4-ylium; tetrafluoroboranuide

• ChemBase编号: 95992
• 分子式: C15H11BF4N4
• 平均质量: 334.0792528
• 单一同位素质量: 334.10128965
• SMILES: [n+]12nn(c3ccccc3)nc1c1ccccc1cc2.[B-](F)(F)(F)F
• Canonical SMILES: c1ccc(cc1)n1nc2[n+](n1)ccc1c2cccc1.F[B-](F)(F)F
• InChI: InChI=1S/C15H11N4.BF4/c1-2-7-13(8-3-1)19-16-15-14-9-5-4-6-12(14)10-11-18(15)17-19;2-1(3,4)5/h1-11H;/q+1;-1
• InChIKey: DMTSIXYCPHIDGO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00178712
• PubChem SID: 162082641
• PubChem CID: 2780780

理论计算性质

• Acid pKa: 18.0377
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.7511258
• LogD (pH = 7.4): 0.7511258
• Log P: 0.7511258
• 摩尔折射率: 105.3988 cm^3
• 极化性: 29.637121 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