2,4-bis(4-methoxyphenyl)-6-methyl-1λ4-pyran-1-ylium; tetrafluoroboranuide

• ChemBase编号: 185463
• 分子式: C20H19BF4O3
• 平均质量: 394.1676728
• 单一同位素质量: 394.13633775
• SMILES: [o+]1c(cc(c2ccc(cc2)OC)cc1C)c1ccc(cc1)OC.[B-](F)(F)(F)F
• Canonical SMILES: F[B-](F)(F)F.COc1ccc(cc1)c1cc(C)[o+]c(c1)c1ccc(cc1)OC
• InChI: InChI=1S/C20H19O3.BF4/c1-14-12-17(15-4-8-18(21-2)9-5-15)13-20(23-14)16-6-10-19(22-3)11-7-16;2-1(3,4)5/h4-13H,1-3H3;/q+1;-1
• InChIKey: IJUXVHBRWBSLHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-bis(4-methoxyphenyl)-6-methyl-1λ^4-pyran-1-ylium; tetrafluoroboranuide
• IUPAC传统名: 2,4-bis(4-methoxyphenyl)-6-methyl-1λ^4-pyran-1-ylium tetrafluoroborate

登记号

• PubChem SID: 164241373
• PubChem CID: 13397016

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.7704
• LogD (pH = 7.4): 4.7704
• Log P: 4.7704
• 摩尔折射率: 110.0018 cm^3
• 极化性: 37.653084 Å^3
• 极化表面积: 31.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: BF4-
• 分类: Derivatives & analogs of Natural Compounds