1,4,7,10,13,16-hexakis(2-triethylsilylethynyl)cyclooctadeca-2,5,8,11,14,17-hexayne-1,4,7,10,13,16-hexol

C66H96O6Si6 — CID 102086369

About 1,4,7,10,13,16-hexakis(2-triethylsilylethynyl)cyclooctadeca-2,5,8,11,14,17-hexayne-1,4,7,10,13,16-hexol

1,4,7,10,13,16-hexakis(2-triethylsilylethynyl)cyclooctadeca-2,5,8,11,14,17-hexayne-1,4,7,10,13,16-hexol (PubChem CID 102086369) has the molecular formula C66H96O6Si6 and a molecular weight of 1154.00 g/mol. Its IUPAC name is 1,4,7,10,13,16-hexakis(2-triethylsilylethynyl)cyclooctadeca-2,5,8,11,14,17-hexayne-1,4,7,10,13,16-hexol.

Molecular Properties

• Compound Name: 1,4,7,10,13,16-hexakis(2-triethylsilylethynyl)cyclooctadeca-2,5,8,11,14,17-hexayne-1,4,7,10,13,16-hexol
• PubChem CID: 102086369
• Molecular Formula: C66H96O6Si6
• Molecular Weight: 1154.00 g/mol
• Exact Mass: 1152.58
• IUPAC Name: 1,4,7,10,13,16-hexakis(2-triethylsilylethynyl)cyclooctadeca-2,5,8,11,14,17-hexayne-1,4,7,10,13,16-hexol
• SMILES: CC[Si](C#CC1(O)C#CC(O)(C#C[Si](CC)(CC)CC)C#CC(O)(C#C[Si](CC)(CC)CC)C#CC(O)(C#C[Si](CC)(CC)CC)C#CC(O)(C#C[Si](CC)(CC)CC)C#CC(O)(C#C[Si](CC)(CC)CC)C#C1)(CC)CC
• InChI: InChI=1S/C66H96O6Si6/c1-19-73(20-2,21-3)55-49-61(67)37-39-62(68,50-56-74(22-4,23-5)24-6)41-43-64(70,52-58-76(28-10,29-11)30-12)45-47-66(72,54-60-78(34-16,35-17)36-18)48-46-65(71,53-59-77(31-13,32-14)33-15)44-42-63(69,40-38-61)51-57-75(25-7,26-8)27-9/h67-72H,19-36H2,1-18H3
• InChIKey: SDNGXUAZYFWYTD-UHFFFAOYSA-N
• XLogP: 10.71
• TPSA: 121.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1154.00
LogP ≤ 5	10.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

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 1,4,7,10,13,16-hexakis(2-triethylsilylethynyl)cyclooctadeca-2,5,8,11,14,17-hexayne-1,4,7,10,13,16-hexol?

The IUPAC name of 1,4,7,10,13,16-hexakis(2-triethylsilylethynyl)cyclooctadeca-2,5,8,11,14,17-hexayne-1,4,7,10,13,16-hexol (CID 102086369) is 1,4,7,10,13,16-hexakis(2-triethylsilylethynyl)cyclooctadeca-2,5,8,11,14,17-hexayne-1,4,7,10,13,16-hexol.

What is the SMILES notation for 1,4,7,10,13,16-hexakis(2-triethylsilylethynyl)cyclooctadeca-2,5,8,11,14,17-hexayne-1,4,7,10,13,16-hexol?

The canonical SMILES for 1,4,7,10,13,16-hexakis(2-triethylsilylethynyl)cyclooctadeca-2,5,8,11,14,17-hexayne-1,4,7,10,13,16-hexol is CC[Si](C#CC1(O)C#CC(O)(C#C[Si](CC)(CC)CC)C#CC(O)(C#C[Si](CC)(CC)CC)C#CC(O)(C#C[Si](CC)(CC)CC)C#CC(O)(C#C[Si](CC)(CC)CC)C#CC(O)(C#C[Si](CC)(CC)CC)C#C1)(CC)CC.

What is the InChIKey of 1,4,7,10,13,16-hexakis(2-triethylsilylethynyl)cyclooctadeca-2,5,8,11,14,17-hexayne-1,4,7,10,13,16-hexol?

The InChIKey is SDNGXUAZYFWYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H96O6Si6/c1-19-73(20-2,21-3)55-49-61(67)37-39-62(68,50-56-74(22-4,23-5)24-6)41-43-64(70,52-58-76(28-10,29-11)30-12)45-47-66(72,54-60-78(34-16,35-17)36-18)48-46-65(71,53-59-77(31-13,32-14)33-15)44-42-63(69,40-38-61)51-57-75(25-7,26-8)27-9/h67-72H,19-36H2,1-18H3.

What are the key properties of 1,4,7,10,13,16-hexakis(2-triethylsilylethynyl)cyclooctadeca-2,5,8,11,14,17-hexayne-1,4,7,10,13,16-hexol?

1,4,7,10,13,16-hexakis(2-triethylsilylethynyl)cyclooctadeca-2,5,8,11,14,17-hexayne-1,4,7,10,13,16-hexol has a molecular weight of 1154.00 g/mol, XLogP of 10.71, 18 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4,7,10,13,16-hexakis(2-triethylsilylethynyl)cyclooctadeca-2,5,8,11,14,17-hexayne-1,4,7,10,13,16-hexol is sourced from PubChem (CID 102086369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).