triethyl-[3-ethynyl-3,6-dimethoxy-11-triethylsilyl-6-(2-triethylsilylethynyl)undeca-1,4,7,10-tetraynyl]silane

C35H54O2Si3 — CID 102086375

About triethyl-[3-ethynyl-3,6-dimethoxy-11-triethylsilyl-6-(2-triethylsilylethynyl)undeca-1,4,7,10-tetraynyl]silane

triethyl-[3-ethynyl-3,6-dimethoxy-11-triethylsilyl-6-(2-triethylsilylethynyl)undeca-1,4,7,10-tetraynyl]silane (PubChem CID 102086375) has the molecular formula C35H54O2Si3 and a molecular weight of 591.07 g/mol. Its IUPAC name is triethyl-[3-ethynyl-3,6-dimethoxy-11-triethylsilyl-6-(2-triethylsilylethynyl)undeca-1,4,7,10-tetraynyl]silane.

Molecular Properties

• Compound Name: triethyl-[3-ethynyl-3,6-dimethoxy-11-triethylsilyl-6-(2-triethylsilylethynyl)undeca-1,4,7,10-tetraynyl]silane
• PubChem CID: 102086375
• Molecular Formula: C35H54O2Si3
• Molecular Weight: 591.07 g/mol
• Exact Mass: 590.34
• IUPAC Name: triethyl-[3-ethynyl-3,6-dimethoxy-11-triethylsilyl-6-(2-triethylsilylethynyl)undeca-1,4,7,10-tetraynyl]silane
• SMILES: C#CC(C#CC(C#CCC#C[Si](CC)(CC)CC)(C#C[Si](CC)(CC)CC)OC)(C#C[Si](CC)(CC)CC)OC
• InChI: InChI=1S/C35H54O2Si3/c1-13-34(36-11,29-32-39(17-5,18-6)19-7)27-28-35(37-12,30-33-40(20-8,21-9)22-10)26-24-23-25-31-38(14-2,15-3)16-4/h1H,14-23H2,2-12H3
• InChIKey: YZBIRBFJILIYED-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.07
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of triethyl-[3-ethynyl-3,6-dimethoxy-11-triethylsilyl-6-(2-triethylsilylethynyl)undeca-1,4,7,10-tetraynyl]silane?

The IUPAC name of triethyl-[3-ethynyl-3,6-dimethoxy-11-triethylsilyl-6-(2-triethylsilylethynyl)undeca-1,4,7,10-tetraynyl]silane (CID 102086375) is triethyl-[3-ethynyl-3,6-dimethoxy-11-triethylsilyl-6-(2-triethylsilylethynyl)undeca-1,4,7,10-tetraynyl]silane.

What is the SMILES notation for triethyl-[3-ethynyl-3,6-dimethoxy-11-triethylsilyl-6-(2-triethylsilylethynyl)undeca-1,4,7,10-tetraynyl]silane?

The canonical SMILES for triethyl-[3-ethynyl-3,6-dimethoxy-11-triethylsilyl-6-(2-triethylsilylethynyl)undeca-1,4,7,10-tetraynyl]silane is C#CC(C#CC(C#CCC#C[Si](CC)(CC)CC)(C#C[Si](CC)(CC)CC)OC)(C#C[Si](CC)(CC)CC)OC.

What is the InChIKey of triethyl-[3-ethynyl-3,6-dimethoxy-11-triethylsilyl-6-(2-triethylsilylethynyl)undeca-1,4,7,10-tetraynyl]silane?

The InChIKey is YZBIRBFJILIYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H54O2Si3/c1-13-34(36-11,29-32-39(17-5,18-6)19-7)27-28-35(37-12,30-33-40(20-8,21-9)22-10)26-24-23-25-31-38(14-2,15-3)16-4/h1H,14-23H2,2-12H3.

What are the key properties of triethyl-[3-ethynyl-3,6-dimethoxy-11-triethylsilyl-6-(2-triethylsilylethynyl)undeca-1,4,7,10-tetraynyl]silane?

triethyl-[3-ethynyl-3,6-dimethoxy-11-triethylsilyl-6-(2-triethylsilylethynyl)undeca-1,4,7,10-tetraynyl]silane has a molecular weight of 591.07 g/mol, XLogP of 7.94, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for triethyl-[3-ethynyl-3,6-dimethoxy-11-triethylsilyl-6-(2-triethylsilylethynyl)undeca-1,4,7,10-tetraynyl]silane is sourced from PubChem (CID 102086375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).