4-[2-[5-[2-[2-[2-[4,5-bis[2-(4-cyanophenyl)ethynyl]-2-methoxyphenyl]ethynyl]-4,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethynyl]-2-[2-(4-cyanophenyl)ethynyl]-4-methoxyphenyl]ethynyl]benzonitrile

C74H58N4O10 — CID 11136973

About 4-[2-[5-[2-[2-[2-[4,5-bis[2-(4-cyanophenyl)ethynyl]-2-methoxyphenyl]ethynyl]-4,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethynyl]-2-[2-(4-cyanophenyl)ethynyl]-4-methoxyphenyl]ethynyl]benzonitrile

4-[2-[5-[2-[2-[2-[4,5-bis[2-(4-cyanophenyl)ethynyl]-2-methoxyphenyl]ethynyl]-4,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethynyl]-2-[2-(4-cyanophenyl)ethynyl]-4-methoxyphenyl]ethynyl]benzonitrile (PubChem CID 11136973) has the molecular formula C74H58N4O10 and a molecular weight of 1163.30 g/mol. Its IUPAC name is 4-[2-[5-[2-[2-[2-[4,5-bis[2-(4-cyanophenyl)ethynyl]-2-methoxyphenyl]ethynyl]-4,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethynyl]-2-[2-(4-cyanophenyl)ethynyl]-4-methoxyphenyl]ethynyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-[5-[2-[2-[2-[4,5-bis[2-(4-cyanophenyl)ethynyl]-2-methoxyphenyl]ethynyl]-4,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethynyl]-2-[2-(4-cyanophenyl)ethynyl]-4-methoxyphenyl]ethynyl]benzonitrile
• PubChem CID: 11136973
• Molecular Formula: C74H58N4O10
• Molecular Weight: 1163.30 g/mol
• Exact Mass: 1162.42
• IUPAC Name: 4-[2-[5-[2-[2-[2-[4,5-bis[2-(4-cyanophenyl)ethynyl]-2-methoxyphenyl]ethynyl]-4,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethynyl]-2-[2-(4-cyanophenyl)ethynyl]-4-methoxyphenyl]ethynyl]benzonitrile
• SMILES: COCCOCCOCCOc1cc(C#Cc2cc(C#Cc3ccc(C#N)cc3)c(C#Cc3ccc(C#N)cc3)cc2OC)c(C#Cc2cc(C#Cc3ccc(C#N)cc3)c(C#Cc3ccc(C#N)cc3)cc2OC)cc1OCCOCCOCCOC
• InChI: InChI=1S/C74H58N4O10/c1-79-33-35-83-37-39-85-41-43-87-73-49-67(29-31-69-45-63(25-21-55-5-13-59(51-75)14-6-55)65(47-71(69)81-3)27-23-57-9-17-61(53-77)18-10-57)68(50-74(73)88-44-42-86-40-38-84-36-34-80-2)30-32-70-46-64(26-22-56-7-15-60(52-76)16-8-56)66(48-72(70)82-4)28-24-58-11-19-62(54-78)20-12-58/h5-20,45-50H,33-44H2,1-4H3
• InChIKey: DLXHQBAGXKJQTA-UHFFFAOYSA-N
• XLogP: 9.71
• TPSA: 187.46 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1163.30
LogP ≤ 5	9.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-[2-[2-[2-[4,5-bis[2-(4-cyanophenyl)ethynyl]-2-methoxyphenyl]ethynyl]-4,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethynyl]-2-[2-(4-cyanophenyl)ethynyl]-4-methoxyphenyl]ethynyl]benzonitrile?

The IUPAC name of 4-[2-[5-[2-[2-[2-[4,5-bis[2-(4-cyanophenyl)ethynyl]-2-methoxyphenyl]ethynyl]-4,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethynyl]-2-[2-(4-cyanophenyl)ethynyl]-4-methoxyphenyl]ethynyl]benzonitrile (CID 11136973) is 4-[2-[5-[2-[2-[2-[4,5-bis[2-(4-cyanophenyl)ethynyl]-2-methoxyphenyl]ethynyl]-4,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethynyl]-2-[2-(4-cyanophenyl)ethynyl]-4-methoxyphenyl]ethynyl]benzonitrile.

What is the SMILES notation for 4-[2-[5-[2-[2-[2-[4,5-bis[2-(4-cyanophenyl)ethynyl]-2-methoxyphenyl]ethynyl]-4,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethynyl]-2-[2-(4-cyanophenyl)ethynyl]-4-methoxyphenyl]ethynyl]benzonitrile?

The canonical SMILES for 4-[2-[5-[2-[2-[2-[4,5-bis[2-(4-cyanophenyl)ethynyl]-2-methoxyphenyl]ethynyl]-4,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethynyl]-2-[2-(4-cyanophenyl)ethynyl]-4-methoxyphenyl]ethynyl]benzonitrile is COCCOCCOCCOc1cc(C#Cc2cc(C#Cc3ccc(C#N)cc3)c(C#Cc3ccc(C#N)cc3)cc2OC)c(C#Cc2cc(C#Cc3ccc(C#N)cc3)c(C#Cc3ccc(C#N)cc3)cc2OC)cc1OCCOCCOCCOC.

What is the InChIKey of 4-[2-[5-[2-[2-[2-[4,5-bis[2-(4-cyanophenyl)ethynyl]-2-methoxyphenyl]ethynyl]-4,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethynyl]-2-[2-(4-cyanophenyl)ethynyl]-4-methoxyphenyl]ethynyl]benzonitrile?

The InChIKey is DLXHQBAGXKJQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H58N4O10/c1-79-33-35-83-37-39-85-41-43-87-73-49-67(29-31-69-45-63(25-21-55-5-13-59(51-75)14-6-55)65(47-71(69)81-3)27-23-57-9-17-61(53-77)18-10-57)68(50-74(73)88-44-42-86-40-38-84-36-34-80-2)30-32-70-46-64(26-22-56-7-15-60(52-76)16-8-56)66(48-72(70)82-4)28-24-58-11-19-62(54-78)20-12-58/h5-20,45-50H,33-44H2,1-4H3.

What are the key properties of 4-[2-[5-[2-[2-[2-[4,5-bis[2-(4-cyanophenyl)ethynyl]-2-methoxyphenyl]ethynyl]-4,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethynyl]-2-[2-(4-cyanophenyl)ethynyl]-4-methoxyphenyl]ethynyl]benzonitrile?

4-[2-[5-[2-[2-[2-[4,5-bis[2-(4-cyanophenyl)ethynyl]-2-methoxyphenyl]ethynyl]-4,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethynyl]-2-[2-(4-cyanophenyl)ethynyl]-4-methoxyphenyl]ethynyl]benzonitrile has a molecular weight of 1163.30 g/mol, XLogP of 9.71, 22 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[5-[2-[2-[2-[4,5-bis[2-(4-cyanophenyl)ethynyl]-2-methoxyphenyl]ethynyl]-4,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethynyl]-2-[2-(4-cyanophenyl)ethynyl]-4-methoxyphenyl]ethynyl]benzonitrile is sourced from PubChem (CID 11136973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).