5-chloro-6-iodo-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[tris(propan-2-yl)silyl]-1H-pyrrolo[2,3-b]pyridine

• ChemBase ID: 65662
• Molecular Formular: C22H35BClIN2O2Si
• Molecular Mass: 560.77947
• Monoisotopic Mass: 560.12941098
• SMILES: c1(c(nc2c(c1B1OC(C(O1)(C)C)(C)C)ccn2[Si](C(C)C)(C(C)C)C(C)C)I)Cl
• Canonical SMILES: Clc1c(I)nc2c(c1B1OC(C(O1)(C)C)(C)C)ccn2[Si](C(C)C)(C(C)C)C(C)C
• InChI: InChI=1S/C22H35BClIN2O2Si/c1-13(2)30(14(3)4,15(5)6)27-12-11-16-17(18(24)19(25)26-20(16)27)23-28-21(7,8)22(9,10)29-23/h11-15H,1-10H3
• InChIKey: HACHMEZZKVDXHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20487009
• PubChem SID: 162031401
• PubChem CID: 71299141

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 8.0551
• LogD (pH = 7.4): 8.0551
• Log P: 8.0551
• Molar Refractivity: 127.7571 cm^3
• Polarizability: 54.155014 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

Product Information

• Empirical Formula (Hill Notation): C22H35BClIN2O2Si

DETAILS

Sigma Aldrich - ADE001133

Other Notes
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