Tert-butyl-[2-[5-chloro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]ethynyl]-dimethylsilane

C₂₁H₃₃ClN₂OSi₂ — CID 155723207

About Tert-butyl-[2-[5-chloro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]ethynyl]-dimethylsilane

Tert-butyl-[2-[5-chloro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]ethynyl]-dimethylsilane (PubChem CID 155723207) has the molecular formula C₂₁H₃₃ClN₂OSi₂ and a molecular weight of 421.13 g/mol. Its IUPAC name is tert-butyl-[2-[5-chloro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]ethynyl]-dimethylsilane.

Molecular Properties

• Compound Name: Tert-butyl-[2-[5-chloro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]ethynyl]-dimethylsilane
• PubChem CID: 155723207
• Molecular Formula: C₂₁H₃₃ClN₂OSi₂
• Molecular Weight: 421.13 g/mol
• Exact Mass: 420.18
• IUPAC Name: tert-butyl-[2-[5-chloro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]ethynyl]-dimethylsilane
• SMILES: CC(C)(C)[Si](C)(C)C#Cc1nc2cc(Cl)ccc2n1COCC[Si](C)(C)C
• InChI: InChI=1S/C21H33ClN2OSi2/c1-21(2,3)27(7,8)13-11-20-23-18-15-17(22)9-10-19(18)24(20)16-25-12-14-26(4,5)6/h9-10,15H,12,14,16H2,1-8H3
• InChIKey: IMWQPHSCUSMVRD-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 27.05 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.13
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Tert-butyl-[2-[5-chloro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]ethynyl]-dimethylsilane?

The IUPAC name of Tert-butyl-[2-[5-chloro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]ethynyl]-dimethylsilane (CID 155723207) is tert-butyl-[2-[5-chloro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]ethynyl]-dimethylsilane.

What is the SMILES notation for Tert-butyl-[2-[5-chloro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]ethynyl]-dimethylsilane?

The canonical SMILES for Tert-butyl-[2-[5-chloro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]ethynyl]-dimethylsilane is CC(C)(C)[Si](C)(C)C#Cc1nc2cc(Cl)ccc2n1COCC[Si](C)(C)C.

What is the InChIKey of Tert-butyl-[2-[5-chloro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]ethynyl]-dimethylsilane?

The InChIKey is IMWQPHSCUSMVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33ClN2OSi2/c1-21(2,3)27(7,8)13-11-20-23-18-15-17(22)9-10-19(18)24(20)16-25-12-14-26(4,5)6/h9-10,15H,12,14,16H2,1-8H3.

What are the key properties of Tert-butyl-[2-[5-chloro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]ethynyl]-dimethylsilane?

Tert-butyl-[2-[5-chloro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]ethynyl]-dimethylsilane has a molecular weight of 421.13 g/mol, XLogP of 6.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl-[2-[5-chloro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]ethynyl]-dimethylsilane is sourced from PubChem (CID 155723207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155723207 — identifiers, structure, computed properties (public domain)

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