triethoxy-[3-[2-[2-(2-triethoxysilylethyl)-5-[2-(3-triethoxysilylpropyldisulfanyl)ethyl]cyclohexyl]ethyldisulfanyl]propyl]silane

C36H78O9S4Si3 — CID 87112069

About triethoxy-[3-[2-[2-(2-triethoxysilylethyl)-5-[2-(3-triethoxysilylpropyldisulfanyl)ethyl]cyclohexyl]ethyldisulfanyl]propyl]silane

triethoxy-[3-[2-[2-(2-triethoxysilylethyl)-5-[2-(3-triethoxysilylpropyldisulfanyl)ethyl]cyclohexyl]ethyldisulfanyl]propyl]silane (PubChem CID 87112069) has the molecular formula C36H78O9S4Si3 and a molecular weight of 867.54 g/mol. Its IUPAC name is triethoxy-[3-[2-[2-(2-triethoxysilylethyl)-5-[2-(3-triethoxysilylpropyldisulfanyl)ethyl]cyclohexyl]ethyldisulfanyl]propyl]silane.

Molecular Properties

• Compound Name: triethoxy-[3-[2-[2-(2-triethoxysilylethyl)-5-[2-(3-triethoxysilylpropyldisulfanyl)ethyl]cyclohexyl]ethyldisulfanyl]propyl]silane
• PubChem CID: 87112069
• Molecular Formula: C36H78O9S4Si3
• Molecular Weight: 867.54 g/mol
• Exact Mass: 866.38
• IUPAC Name: triethoxy-[3-[2-[2-(2-triethoxysilylethyl)-5-[2-(3-triethoxysilylpropyldisulfanyl)ethyl]cyclohexyl]ethyldisulfanyl]propyl]silane
• SMILES: CCO[Si](CCCSSCCC1CCC(CC[Si](OCC)(OCC)OCC)C(CCSSCCC[Si](OCC)(OCC)OCC)C1)(OCC)OCC
• InChI: InChI=1S/C36H78O9S4Si3/c1-10-37-50(38-11-2,39-12-3)30-19-26-46-48-28-23-34-21-22-35(25-32-52(43-16-7,44-17-8)45-18-9)36(33-34)24-29-49-47-27-20-31-51(40-13-4,41-14-5)42-15-6/h34-36H,10-33H2,1-9H3
• InChIKey: JNFDHCKAWRHNDN-UHFFFAOYSA-N
• XLogP: 10.88
• TPSA: 83.07 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 37
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	867.54
LogP ≤ 5	10.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of triethoxy-[3-[2-[2-(2-triethoxysilylethyl)-5-[2-(3-triethoxysilylpropyldisulfanyl)ethyl]cyclohexyl]ethyldisulfanyl]propyl]silane?

The IUPAC name of triethoxy-[3-[2-[2-(2-triethoxysilylethyl)-5-[2-(3-triethoxysilylpropyldisulfanyl)ethyl]cyclohexyl]ethyldisulfanyl]propyl]silane (CID 87112069) is triethoxy-[3-[2-[2-(2-triethoxysilylethyl)-5-[2-(3-triethoxysilylpropyldisulfanyl)ethyl]cyclohexyl]ethyldisulfanyl]propyl]silane.

What is the SMILES notation for triethoxy-[3-[2-[2-(2-triethoxysilylethyl)-5-[2-(3-triethoxysilylpropyldisulfanyl)ethyl]cyclohexyl]ethyldisulfanyl]propyl]silane?

The canonical SMILES for triethoxy-[3-[2-[2-(2-triethoxysilylethyl)-5-[2-(3-triethoxysilylpropyldisulfanyl)ethyl]cyclohexyl]ethyldisulfanyl]propyl]silane is CCO[Si](CCCSSCCC1CCC(CC[Si](OCC)(OCC)OCC)C(CCSSCCC[Si](OCC)(OCC)OCC)C1)(OCC)OCC.

What is the InChIKey of triethoxy-[3-[2-[2-(2-triethoxysilylethyl)-5-[2-(3-triethoxysilylpropyldisulfanyl)ethyl]cyclohexyl]ethyldisulfanyl]propyl]silane?

The InChIKey is JNFDHCKAWRHNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H78O9S4Si3/c1-10-37-50(38-11-2,39-12-3)30-19-26-46-48-28-23-34-21-22-35(25-32-52(43-16-7,44-17-8)45-18-9)36(33-34)24-29-49-47-27-20-31-51(40-13-4,41-14-5)42-15-6/h34-36H,10-33H2,1-9H3.

What are the key properties of triethoxy-[3-[2-[2-(2-triethoxysilylethyl)-5-[2-(3-triethoxysilylpropyldisulfanyl)ethyl]cyclohexyl]ethyldisulfanyl]propyl]silane?

triethoxy-[3-[2-[2-(2-triethoxysilylethyl)-5-[2-(3-triethoxysilylpropyldisulfanyl)ethyl]cyclohexyl]ethyldisulfanyl]propyl]silane has a molecular weight of 867.54 g/mol, XLogP of 10.88, 37 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for triethoxy-[3-[2-[2-(2-triethoxysilylethyl)-5-[2-(3-triethoxysilylpropyldisulfanyl)ethyl]cyclohexyl]ethyldisulfanyl]propyl]silane is sourced from PubChem (CID 87112069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).