9,10-diphenyl-1,2,9,10-tetrahydrophenanthrene-9,10-diol

• ChemBase编号: 107128
• 分子式: C26H22O2
• 平均质量: 366.45168
• 单一同位素质量: 366.16197994
• SMILES: OC1(c2ccccc2)C2=C(C=CCC2)c2ccccc2C1(O)c1ccccc1
• Canonical SMILES: OC1(c2ccccc2)C2=C(C=CCC2)c2c(C1(O)c1ccccc1)cccc2
• InChI: InChI=1S/C26H22O2/c27-25(19-11-3-1-4-12-19)23-17-9-7-15-21(23)22-16-8-10-18-24(22)26(25,28)20-13-5-2-6-14-20/h1-9,11-17,27-28H,10,18H2
• InChIKey: CKSNNXQECQKLHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9,10-diphenyl-1,2,9,10-tetrahydrophenanthrene-9,10-diol
• IUPAC传统名: 9,10-diphenyl-1,2-dihydrophenanthrene-9,10-diol
• 别名: TRANS-9,10-DIPHENYLDIHYDROPHENANTHRENE-9,10-DIOL

登记号

• PubChem SID: 162105999
• PubChem CID: 44135549

理论计算性质

• Acid pKa: 11.886666
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.760481
• LogD (pH = 7.4): 4.7604666
• Log P: 4.760481
• 摩尔折射率: 113.6656 cm^3
• 极化性: 43.673195 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05202674

MP Biomedicals Rare Chemical collection