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

• ChemBase ID: 54475
• Molecular Formular: C24H41BN2O2Si
• Molecular Mass: 428.49104
• Monoisotopic Mass: 428.30303549
• SMILES: c1(cnc2c(c1)cc(n2[Si](C(C)C)(C(C)C)C(C)C)CC)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CCc1cc2c(n1[Si](C(C)C)(C(C)C)C(C)C)ncc(c2)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C24H41BN2O2Si/c1-12-21-14-19-13-20(25-28-23(8,9)24(10,11)29-25)15-26-22(19)27(21)30(16(2)3,17(4)5)18(6)7/h13-18H,12H2,1-11H3
• InChIKey: BDLOUBMSPOBOQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17171341
• PubChem SID: 162059238
• PubChem CID: 49761646

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.829552
• LogD (pH = 7.4): 6.832364
• Log P: 6.8324
• Molar Refractivity: 119.5554 cm^3
• Polarizability: 50.790928 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): C24H41BN2O2Si

DETAILS

Sigma Aldrich - ADE001085

Other Notes
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