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

• ChemBase ID: 54535
• Molecular Formular: C23H36BF3N2O2Si
• Molecular Mass: 468.4358496
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)-1-[tris(propan-2-yl)silyl]-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)-1-(triisopropylsilyl)pyrrolo[2,3-b]pyridine
• Synonyms: 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

Database IDs

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

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.232088
• LogD (pH = 7.4): 7.2321
• Log P: 7.2321
• Molar Refractivity: 115.8554 cm^3
• Polarizability: 48.110344 Å^3
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C23H36BF3N2O2Si

DETAILS

Sigma Aldrich - ADE001101

Other Notes
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