5-chloro-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[tris(propan-2-yl)silyl]-1H-pyrrolo[2,3-b]pyridine

• ChemBase ID: 65668
• Molecular Formular: C22H36BClN2O2Si
• Molecular Mass: 434.88294
• Monoisotopic Mass: 434.23276301
• SMILES: c1(c(nc2c(c1)ccn2[Si](C(C)C)(C(C)C)C(C)C)B1OC(C(O1)(C)C)(C)C)Cl
• Canonical SMILES: Clc1cc2ccn(c2nc1B1OC(C(O1)(C)C)(C)C)[Si](C(C)C)(C(C)C)C(C)C
• InChI: InChI=1S/C22H36BClN2O2Si/c1-14(2)29(15(3)4,16(5)6)26-12-11-17-13-18(24)19(25-20(17)26)23-27-21(7,8)22(9,10)28-23/h11-16H,1-10H3
• InChIKey: VUUAOMHTOPOYDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[tris(propan-2-yl)silyl]-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 5-chloro-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(triisopropylsilyl)pyrrolo[2,3-b]pyridine
• Synonyms: 5-Chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(triisopropylsilyl)-1H-pyrrolo[2,3-b]pyridine

Database IDs

• MDL Number: MFCD20487049
• PubChem SID: 162031407
• PubChem CID: 71299146

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.5658994
• LogD (pH = 7.4): 7.5659
• Log P: 7.5659
• Molar Refractivity: 115.0 cm^3
• Polarizability: 49.044533 Å^3
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false