3-phenyl-2-(phenylamino)-4-(4-phenylphenyl)-1,3$l^{5}-thiazol-3-ylium chloride

• ChemBase编号: 83114
• 分子式: C27H21ClN2S
• 平均质量: 440.98704
• 单一同位素质量: 440.11139736
• SMILES: [n+]1(c(scc1c1ccc(cc1)c1ccccc1)Nc1ccccc1)c1ccccc1.[Cl-]
• Canonical SMILES: c1ccc(cc1)Nc1scc([n+]1c1ccccc1)c1ccc(cc1)c1ccccc1.[Cl-]
• InChI: InChI=1S/C27H20N2S.ClH/c1-4-10-21(11-5-1)22-16-18-23(19-17-22)26-20-30-27(28-24-12-6-2-7-13-24)29(26)25-14-8-3-9-15-25;/h1-20H;1H
• InChIKey: YZUALQJXAVCKRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-2-(phenylamino)-4-(4-phenylphenyl)-1,3$l^{5}-thiazol-3-ylium chloride
• IUPAC传统名: 3-phenyl-2-(phenylamino)-4-(4-phenylphenyl)-1,3$l^{5}-thiazol-3-ylium chloride
• 别名: 2-anilino-4-[1,1'-biphenyl]-4-yl-3-phenyl-1,3-thiazol-3-ium chloride

登记号

• MDL号: MFCD01312815
• PubChem SID: 162070233
• PubChem CID: 2779619

理论计算性质

• Acid pKa: 9.326013
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.9800587
• LogD (pH = 7.4): 5.108133
• Log P: 4.9781327
• 摩尔折射率: 145.3083 cm^3
• 极化性: 51.48888 Å^3
• 极化表面积: 15.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true