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

C70H104O6Si6 — CID 138971021

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

4,7,13,16-tetramethoxy-1,4,7,10,13,16-hexakis(2-triethylsilylethynyl)cyclooctadeca-2,5,8,11,14,17-hexayne-1,10-diol (PubChem CID 138971021) has the molecular formula C70H104O6Si6 and a molecular weight of 1210.11 g/mol. Its IUPAC name is 4,7,13,16-tetramethoxy-1,4,7,10,13,16-hexakis(2-triethylsilylethynyl)cyclooctadeca-2,5,8,11,14,17-hexayne-1,10-diol.

Molecular Properties

• Compound Name: 4,7,13,16-tetramethoxy-1,4,7,10,13,16-hexakis(2-triethylsilylethynyl)cyclooctadeca-2,5,8,11,14,17-hexayne-1,10-diol
• PubChem CID: 138971021
• Molecular Formula: C70H104O6Si6
• Molecular Weight: 1210.11 g/mol
• Exact Mass: 1208.64
• IUPAC Name: 4,7,13,16-tetramethoxy-1,4,7,10,13,16-hexakis(2-triethylsilylethynyl)cyclooctadeca-2,5,8,11,14,17-hexayne-1,10-diol
• SMILES: CC[Si](C#CC1(O)C#CC(C#C[Si](CC)(CC)CC)(OC)C#CC(C#C[Si](CC)(CC)CC)(OC)C#CC(O)(C#C[Si](CC)(CC)CC)C#CC(C#C[Si](CC)(CC)CC)(OC)C#CC(C#C[Si](CC)(CC)CC)(OC)C#C1)(CC)CC
• InChI: InChI=1S/C70H104O6Si6/c1-23-77(24-2,25-3)59-53-65(71)41-45-67(73-19,55-61-79(29-7,30-8)31-9)49-51-69(75-21,57-63-81(35-13,36-14)37-15)47-43-66(72,54-60-78(26-4,27-5)28-6)44-48-70(76-22,58-64-82(38-16,39-17)40-18)52-50-68(74-20,46-42-65)56-62-80(32-10,33-11)34-12/h71-72H,23-40H2,1-22H3
• InChIKey: FRVOOPFBLUXSIR-UHFFFAOYSA-N
• XLogP: 13.33
• TPSA: 77.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 22
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1210.11
LogP ≤ 5	13.33
H-Bond Donors ≤ 5	2
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 4,7,13,16-tetramethoxy-1,4,7,10,13,16-hexakis(2-triethylsilylethynyl)cyclooctadeca-2,5,8,11,14,17-hexayne-1,10-diol?

The IUPAC name of 4,7,13,16-tetramethoxy-1,4,7,10,13,16-hexakis(2-triethylsilylethynyl)cyclooctadeca-2,5,8,11,14,17-hexayne-1,10-diol (CID 138971021) is 4,7,13,16-tetramethoxy-1,4,7,10,13,16-hexakis(2-triethylsilylethynyl)cyclooctadeca-2,5,8,11,14,17-hexayne-1,10-diol.

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

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

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

The InChIKey is FRVOOPFBLUXSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H104O6Si6/c1-23-77(24-2,25-3)59-53-65(71)41-45-67(73-19,55-61-79(29-7,30-8)31-9)49-51-69(75-21,57-63-81(35-13,36-14)37-15)47-43-66(72,54-60-78(26-4,27-5)28-6)44-48-70(76-22,58-64-82(38-16,39-17)40-18)52-50-68(74-20,46-42-65)56-62-80(32-10,33-11)34-12/h71-72H,23-40H2,1-22H3.

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

4,7,13,16-tetramethoxy-1,4,7,10,13,16-hexakis(2-triethylsilylethynyl)cyclooctadeca-2,5,8,11,14,17-hexayne-1,10-diol has a molecular weight of 1210.11 g/mol, XLogP of 13.33, 22 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4,7,13,16-tetramethoxy-1,4,7,10,13,16-hexakis(2-triethylsilylethynyl)cyclooctadeca-2,5,8,11,14,17-hexayne-1,10-diol is sourced from PubChem (CID 138971021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).