5-[5-(bromomethyl)-2-phenylphenyl]-1-(triphenylmethyl)-1H-1,2,3,4-tetrazole

• ChemBase编号: 286775
• 分子式: C33H25BrN4
• 平均质量: 557.4824
• 单一同位素质量: 556.12625882
• SMILES: c1(ccccc1)C(n1c(nnn1)c1c(ccc(c1)CBr)c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: BrCc1ccc(c(c1)c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C33H25BrN4/c34-24-25-21-22-30(26-13-5-1-6-14-26)31(23-25)32-35-36-37-38(32)33(27-15-7-2-8-16-27,28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-23H,24H2
• InChIKey: BIMWFHVLFZYVIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(bromomethyl)-2-phenylphenyl]-1-(triphenylmethyl)-1H-1,2,3,4-tetrazole
• IUPAC传统名: 5-[5-(bromomethyl)-2-phenylphenyl]-1-(triphenylmethyl)-1,2,3,4-tetrazole
• 别名: N-(Triphenylmethyl)-5-(4-bromomethylbiphenyl-2-yl)tetrazole

登记号

• CAS号: 124750-51-2
• MDL号: MFCD00665221
• PubChem SID: 180672306
• PubChem CID: 18936121

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 8.9544
• LogD (pH = 7.4): 8.9544
• Log P: 8.9544
• 摩尔折射率: 181.673 cm^3
• 极化性: 61.543472 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 95+%