3-(4-bromophenyl)-1,4$l^{5}-[1,3$l^{5}]thiazolo[2,3-a]isoquinolin-4-ylium; tetrafluoroboranuide

• ChemBase编号: 95988
• 分子式: C17H11BBrF4NS
• 平均质量: 428.0495528
• 单一同位素质量: 426.98247564
• SMILES: [n+]12c(c3ccccc3cc1)scc2c1ccc(cc1)Br.[B-](F)(F)(F)F
• Canonical SMILES: F[B-](F)(F)F.Brc1ccc(cc1)c1csc2[n+]1ccc1c2cccc1
• InChI: InChI=1S/C17H11BrNS.BF4/c18-14-7-5-13(6-8-14)16-11-20-17-15-4-2-1-3-12(15)9-10-19(16)17;2-1(3,4)5/h1-11H;/q+1;-1
• InChIKey: BPBLRMPNWBJJGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-bromophenyl)-1,4$l^{5}-[1,3$l^{5}]thiazolo[2,3-a]isoquinolin-4-ylium; tetrafluoroboranuide
• IUPAC传统名: 3-(4-bromophenyl)-1,4$l^{5}-[1,3$l^{5}]thiazolo[2,3-a]isoquinolin-4-ylium tetrafluoroborate
• 别名: 3-(4-bromophenyl)[1,3]thiazolo[2,3-a]isoquinolin-4-ium tetrafluoroborate

登记号

• MDL号: MFCD00176839
• PubChem SID: 162082637
• PubChem CID: 2780768

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 2.6572235
• LogD (pH = 7.4): 2.6572235
• Log P: 2.6572235
• 摩尔折射率: 87.6007 cm^3
• 极化性: 35.582226 Å^3
• 极化表面积: 4.1 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true