4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[tris(propan-2-yl)silyl]-1H-indole

• ChemBase ID: 77180
• Molecular Formular: C23H38BNO2Si
• Molecular Mass: 399.44982
• Monoisotopic Mass: 399.27648639
• SMILES: n1(ccc2c(cccc12)B1OC(C(O1)(C)C)(C)C)[Si](C(C)C)(C(C)C)C(C)C
• Canonical SMILES: CC([Si](n1ccc2c1cccc2B1OC(C(O1)(C)C)(C)C)(C(C)C)C(C)C)C
• InChI: InChI=1S/C23H38BNO2Si/c1-16(2)28(17(3)4,18(5)6)25-15-14-19-20(12-11-13-21(19)25)24-26-22(7,8)23(9,10)27-24/h11-18H,1-10H3
• InChIKey: NGMKDRPSWHSLIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[tris(propan-2-yl)silyl]-1H-indole
• IUPAC Traditional name: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(triisopropylsilyl)indole
• Synonyms: 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tris(isopropylsilyl)-1H-indole; 1-Tris(isopropylsilyl)-1H-indole-4-boronic acid, pinacol ester; 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(triisopropylsilyl)-1H-indole

Database IDs

• CAS Number: 690632-17-8
• MDL Number: MFCD05865142
• PubChem SID: 162042054
• PubChem CID: 2795574

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.2313
• LogD (pH = 7.4): 7.2313
• Log P: 7.2313
• Molar Refractivity: 112.086 cm^3
• Polarizability: 48.787594 Å^3
• Polar Surface Area: 23.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Toxic/Harmful

Product Information

• Purity: 97%; 98%