5-fluoro-4-[2-(trimethylsilyl)ethynyl]-1-[tris(propan-2-yl)silyl]-1H-pyrrolo[2,3-b]pyridine

• ChemBase ID: 51664
• Molecular Formular: C21H33FN2Si2
• Molecular Mass: 388.6695232
• Monoisotopic Mass: 388.21663035
• SMILES: c1(cnc2c(c1C#C[Si](C)(C)C)ccn2[Si](C(C)C)(C(C)C)C(C)C)F
• Canonical SMILES: Fc1cnc2c(c1C#C[Si](C)(C)C)ccn2[Si](C(C)C)(C(C)C)C(C)C
• InChI: InChI=1S/C21H33FN2Si2/c1-15(2)26(16(3)4,17(5)6)24-12-10-19-18(11-13-25(7,8)9)20(22)14-23-21(19)24/h10,12,14-17H,1-9H3
• InChIKey: DQSQFVRJMSFYEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-4-[2-(trimethylsilyl)ethynyl]-1-[tris(propan-2-yl)silyl]-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 5-fluoro-1-(triisopropylsilyl)-4-[2-(trimethylsilyl)ethynyl]pyrrolo[2,3-b]pyridine
• Synonyms: 5-Fluoro-1-(triisopropylsilyl)-4-((trimethylsilyl)ethynyl)-1H-pyrrolo[2,3-b]pyridine; 5-Fluoro-1-(triisopropylsilyl)-4-((trimethylsilyl) ethynyl)-1H-pyrrolo[2,3-b]pyridine; 5-Fluoro-1-(triisopropylsilyl)-4-((trimethylsilyl)ethynyl)-1H-pyrrolo[2,3-b]pyridine

Database IDs

• CAS Number: 1228666-08-7
• MDL Number: MFCD16628249
• PubChem SID: 162056427
• PubChem CID: 49761618

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.634122
• LogD (pH = 7.4): 6.634199
• Log P: 6.6342
• Molar Refractivity: 100.6796 cm^3
• Polarizability: 44.173187 Å^3
• Polar Surface Area: 17.82 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): C21H33FN2Si2

DETAILS

Sigma Aldrich - ADE001056

Other Notes
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