2,4,8,10-tetrakis[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1,5,7,11-tetraoxa-6λ5-boraspiro[5.5]undecan-6-ylium chloride

• ChemBase编号: 129305
• 分子式: C42H44BClO12
• 平均质量: 787.05556
• 单一同位素质量: 786.26143493
• SMILES: [Cl-].Oc1ccc(cc1OC)/C=C/C1CC(O[B+]2(OC(CC(/C=C/c3ccc(O)c(OC)c3)O2)/C=C/c2ccc(O)c(OC)c2)O1)/C=C/c1ccc(O)c(OC)c1
• Canonical SMILES: COc1cc(/C=C/C2CC(/C=C/c3ccc(c(c3)OC)O)O[B+]3(O2)OC(/C=C/c2ccc(c(c2)OC)O)CC(O3)/C=C/c2ccc(c(c2)OC)O)ccc1O.[Cl-]
• InChI: InChI=1S/C42H44BO12.ClH/c1-48-39-21-27(9-17-35(39)44)5-13-31-25-32(14-6-28-10-18-36(45)40(22-28)49-2)53-43(52-31)54-33(15-7-29-11-19-37(46)41(23-29)50-3)26-34(55-43)16-8-30-12-20-38(47)42(24-30)51-4;/h5-24,31-34,44-47H,25-26H2,1-4H3;1H/q+1;/p-1
• InChIKey: XZWTYNUGOWPDCM-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 2,4,8,10-tetrakis[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1,5,7,11-tetraoxa-6λ^5-boraspiro[5.5]undecan-6-ylium chloride
• IUPAC传统名: 2,4,8,10-tetrakis[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1,5,7,11-tetraoxa-6λ^5-boraspiro[5.5]undecan-6-ylium chloride
• 别名: Rosocyanine; Rosocyanine

登记号

• CAS号: 37204-72-1
• PubChem SID: 162223599
• PubChem CID: 57473111
• Chemspider ID: 21106498
• 维基百科标题: Rosocyanine

理论计算性质

• Acid pKa: 9.368286
• 质子受体: 12
• 质子供体: 4
• LogD (pH = 5.5): 6.3777413
• LogD (pH = 7.4): 6.3731465
• Log P: 6.3778
• 摩尔折射率: 206.1624 cm^3
• 极化性: 80.38025 Å^3
• 极化表面积: 154.76 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: dark-green colored solid