4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)-1-[tris(propan-2-yl)silyl]-1H-pyrrolo[2,3-b]pyridine

• ChemBase编号: 54535
• 分子式: C23H36BF3N2O2Si
• 平均质量: 468.4358496
• 单一同位素质量: 468.25911999
• SMILES: c1(cnc2c(c1B1OC(C(O1)(C)C)(C)C)ccn2[Si](C(C)C)(C(C)C)C(C)C)C(F)(F)F
• Canonical SMILES: CC([Si](n1ccc2c1ncc(c2B1OC(C(O1)(C)C)(C)C)C(F)(F)F)(C(C)C)C(C)C)C
• InChI: InChI=1S/C23H36BF3N2O2Si/c1-14(2)32(15(3)4,16(5)6)29-12-11-17-19(18(23(25,26)27)13-28-20(17)29)24-30-21(7,8)22(9,10)31-24/h11-16H,1-10H3
• InChIKey: XUSPWBWOHQXHKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)-1-[tris(propan-2-yl)silyl]-1H-pyrrolo[2,3-b]pyridine
• IUPAC传统名: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)-1-(triisopropylsilyl)pyrrolo[2,3-b]pyridine
• 别名: 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)-1-(triisopropylsilyl)-1H-pyrrolo[2,3-b]pyridine; 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)-1-(triisopropylsilyl)-1H-pyrrolo[2,3-b]pyridine; 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)-1-(triisopropylsilyl)-1H-pyrrolo

登记号

• MDL号: MFCD18374136
• PubChem SID: 162059298
• PubChem CID: 50986520

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 7.232088
• LogD (pH = 7.4): 7.2321
• Log P: 7.2321
• 摩尔折射率: 115.8554 cm^3
• 极化性: 48.110344 Å^3
• 极化表面积: 36.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• Empirical Formula (Hill Notation): C23H36BF3N2O2Si

详细说明

Sigma Aldrich - ADE001101

Other Notes
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