2-trimethylsilylethyl 4-[2-[4-[2-(2,5-didodecoxy-4-ethynylphenyl)ethynyl]-2,5-didodecoxyphenyl]ethynyl]benzoate

C78H122O6Si — CID 11309318

About 2-trimethylsilylethyl 4-[2-[4-[2-(2,5-didodecoxy-4-ethynylphenyl)ethynyl]-2,5-didodecoxyphenyl]ethynyl]benzoate

2-trimethylsilylethyl 4-[2-[4-[2-(2,5-didodecoxy-4-ethynylphenyl)ethynyl]-2,5-didodecoxyphenyl]ethynyl]benzoate (PubChem CID 11309318) has the molecular formula C78H122O6Si and a molecular weight of 1183.91 g/mol. Its IUPAC name is 2-trimethylsilylethyl 4-[2-[4-[2-(2,5-didodecoxy-4-ethynylphenyl)ethynyl]-2,5-didodecoxyphenyl]ethynyl]benzoate.

Molecular Properties

• Compound Name: 2-trimethylsilylethyl 4-[2-[4-[2-(2,5-didodecoxy-4-ethynylphenyl)ethynyl]-2,5-didodecoxyphenyl]ethynyl]benzoate
• PubChem CID: 11309318
• Molecular Formula: C78H122O6Si
• Molecular Weight: 1183.91 g/mol
• Exact Mass: 1182.90
• IUPAC Name: 2-trimethylsilylethyl 4-[2-[4-[2-(2,5-didodecoxy-4-ethynylphenyl)ethynyl]-2,5-didodecoxyphenyl]ethynyl]benzoate
• SMILES: C#Cc1cc(OCCCCCCCCCCCC)c(C#Cc2cc(OCCCCCCCCCCCC)c(C#Cc3ccc(C(=O)OCC[Si](C)(C)C)cc3)cc2OCCCCCCCCCCCC)cc1OCCCCCCCCCCCC
• InChI: InChI=1S/C78H122O6Si/c1-9-14-18-22-26-30-34-38-42-46-58-80-74-65-72(75(64-69(74)13-5)81-59-47-43-39-35-31-27-23-19-15-10-2)56-57-73-67-76(82-60-48-44-40-36-32-28-24-20-16-11-3)71(66-77(73)83-61-49-45-41-37-33-29-25-21-17-12-4)55-52-68-50-53-70(54-51-68)78(79)84-62-63-85(6,7)8/h5,50-51,53-54,64-67H,9-12,14-49,58-63H2,1-4,6-8H3
• InChIKey: QAOVVAVZIBPUQY-UHFFFAOYSA-N
• XLogP: 23.16
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 52
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1183.91
LogP ≤ 5	23.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 2-trimethylsilylethyl 4-[2-[4-[2-(2,5-didodecoxy-4-ethynylphenyl)ethynyl]-2,5-didodecoxyphenyl]ethynyl]benzoate?

The IUPAC name of 2-trimethylsilylethyl 4-[2-[4-[2-(2,5-didodecoxy-4-ethynylphenyl)ethynyl]-2,5-didodecoxyphenyl]ethynyl]benzoate (CID 11309318) is 2-trimethylsilylethyl 4-[2-[4-[2-(2,5-didodecoxy-4-ethynylphenyl)ethynyl]-2,5-didodecoxyphenyl]ethynyl]benzoate.

What is the SMILES notation for 2-trimethylsilylethyl 4-[2-[4-[2-(2,5-didodecoxy-4-ethynylphenyl)ethynyl]-2,5-didodecoxyphenyl]ethynyl]benzoate?

The canonical SMILES for 2-trimethylsilylethyl 4-[2-[4-[2-(2,5-didodecoxy-4-ethynylphenyl)ethynyl]-2,5-didodecoxyphenyl]ethynyl]benzoate is C#Cc1cc(OCCCCCCCCCCCC)c(C#Cc2cc(OCCCCCCCCCCCC)c(C#Cc3ccc(C(=O)OCC[Si](C)(C)C)cc3)cc2OCCCCCCCCCCCC)cc1OCCCCCCCCCCCC.

What is the InChIKey of 2-trimethylsilylethyl 4-[2-[4-[2-(2,5-didodecoxy-4-ethynylphenyl)ethynyl]-2,5-didodecoxyphenyl]ethynyl]benzoate?

The InChIKey is QAOVVAVZIBPUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H122O6Si/c1-9-14-18-22-26-30-34-38-42-46-58-80-74-65-72(75(64-69(74)13-5)81-59-47-43-39-35-31-27-23-19-15-10-2)56-57-73-67-76(82-60-48-44-40-36-32-28-24-20-16-11-3)71(66-77(73)83-61-49-45-41-37-33-29-25-21-17-12-4)55-52-68-50-53-70(54-51-68)78(79)84-62-63-85(6,7)8/h5,50-51,53-54,64-67H,9-12,14-49,58-63H2,1-4,6-8H3.

What are the key properties of 2-trimethylsilylethyl 4-[2-[4-[2-(2,5-didodecoxy-4-ethynylphenyl)ethynyl]-2,5-didodecoxyphenyl]ethynyl]benzoate?

2-trimethylsilylethyl 4-[2-[4-[2-(2,5-didodecoxy-4-ethynylphenyl)ethynyl]-2,5-didodecoxyphenyl]ethynyl]benzoate has a molecular weight of 1183.91 g/mol, XLogP of 23.16, 52 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-trimethylsilylethyl 4-[2-[4-[2-(2,5-didodecoxy-4-ethynylphenyl)ethynyl]-2,5-didodecoxyphenyl]ethynyl]benzoate is sourced from PubChem (CID 11309318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).