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

• ChemBase ID: 29735
• Molecular Formular: C16H24ClIN2Si
• Molecular Mass: 434.81813
• Monoisotopic Mass: 434.04420099
• SMILES: c1(cnc2c(c1I)ccn2[Si](C(C)C)(C(C)C)C(C)C)Cl
• Canonical SMILES: Clc1cnc2c(c1I)ccn2[Si](C(C)C)(C(C)C)C(C)C
• InChI: InChI=1S/C16H24ClIN2Si/c1-10(2)21(11(3)4,12(5)6)20-8-7-13-15(18)14(17)9-19-16(13)20/h7-12H,1-6H3
• InChIKey: HTFCCIPFRUUSTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1040682-76-5
• MDL Number: MFCD09965903
• PubChem SID: 160993042
• PubChem CID: 46736364

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.004068
• LogD (pH = 7.4): 6.0040994
• Log P: 6.0041
• Molar Refractivity: 98.3939 cm^3
• Polarizability: 40.394775 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C16H24ClIN2Si

DETAILS

Sigma Aldrich - ADE001002

Other Notes
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