2,6-diiodo-4-{[6-(triphenylmethoxy)-2-(triphenylmethyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenol

• ChemBase编号: 180339
• 分子式: C54H43I2NO2
• 平均质量: 991.73366
• 单一同位素质量: 991.13832562
• SMILES: C1(N(CCc2cc(ccc12)OC(c1ccccc1)(c1ccccc1)c1ccccc1)C(c1ccccc1)(c1ccccc1)c1ccccc1)Cc1cc(c(c(c1)I)O)I
• Canonical SMILES: Oc1c(I)cc(cc1I)CC1c2ccc(cc2CCN1C(c1ccccc1)(c1ccccc1)c1ccccc1)OC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C54H43I2NO2/c55-49-35-39(36-50(56)52(49)58)37-51-48-32-31-47(59-54(44-25-13-4-14-26-44,45-27-15-5-16-28-45)46-29-17-6-18-30-46)38-40(48)33-34-57(51)53(41-19-7-1-8-20-41,42-21-9-2-10-22-42)43-23-11-3-12-24-43/h1-32,35-36,38,51,58H,33-34,37H2
• InChIKey: RJJJEEALMKFZHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-diiodo-4-{[6-(triphenylmethoxy)-2-(triphenylmethyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenol
• IUPAC传统名: 2,6-diiodo-4-{[6-(triphenylmethoxy)-2-(triphenylmethyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl}phenol
• 别名: 1-(3,5-Diiodo-4-hydroxybenzyl)-6-(triphenylmethoxy)-2-triphenylmethyl-1,2,3,4-tetrahydroisoquinoline

登记号

• PubChem SID: 164236249
• PubChem CID: 66545378

理论计算性质

• Acid pKa: 7.5167904
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 15.644951
• LogD (pH = 7.4): 15.491849
• Log P: 15.737995
• 摩尔折射率: 262.2176 cm^3
• 极化性: 100.24061 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false