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

• ChemBase ID: 54501
• Molecular Formular: C21H33ClN2Si2
• Molecular Mass: 405.12412
• Monoisotopic Mass: 404.18707981
• SMILES: c1(cnc2c(c1C#C[Si](C)(C)C)ccn2[Si](C(C)C)(C(C)C)C(C)C)Cl
• Canonical SMILES: Clc1cnc2c(c1C#C[Si](C)(C)C)ccn2[Si](C(C)C)(C(C)C)C(C)C
• InChI: InChI=1S/C21H33ClN2Si2/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: UEWZHESADZMKDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18374133
• PubChem SID: 162059264
• PubChem CID: 50986522

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.012335
• LogD (pH = 7.4): 7.0126953
• Log P: 7.0127
• Molar Refractivity: 105.268 cm^3
• Polarizability: 46.407196 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): C21H33ClN2Si2

DETAILS

Sigma Aldrich - ADE001098

Other Notes
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