4-[4-[(E)-2-[2-[2-(4-ethynyl-2,5-dioctoxyphenyl)ethynyl]thiophen-3-yl]ethenyl]phenyl]-2,6-dipyridin-2-ylpyridine

C53H55N3O2S — CID 102147236

About 4-[4-[(E)-2-[2-[2-(4-ethynyl-2,5-dioctoxyphenyl)ethynyl]thiophen-3-yl]ethenyl]phenyl]-2,6-dipyridin-2-ylpyridine

4-[4-[(E)-2-[2-[2-(4-ethynyl-2,5-dioctoxyphenyl)ethynyl]thiophen-3-yl]ethenyl]phenyl]-2,6-dipyridin-2-ylpyridine (PubChem CID 102147236) has the molecular formula C53H55N3O2S and a molecular weight of 798.11 g/mol. Its IUPAC name is 4-[4-[(E)-2-[2-[2-(4-ethynyl-2,5-dioctoxyphenyl)ethynyl]thiophen-3-yl]ethenyl]phenyl]-2,6-dipyridin-2-ylpyridine.

Molecular Properties

• Compound Name: 4-[4-[(E)-2-[2-[2-(4-ethynyl-2,5-dioctoxyphenyl)ethynyl]thiophen-3-yl]ethenyl]phenyl]-2,6-dipyridin-2-ylpyridine
• PubChem CID: 102147236
• Molecular Formula: C53H55N3O2S
• Molecular Weight: 798.11 g/mol
• Exact Mass: 797.40
• IUPAC Name: 4-[4-[(E)-2-[2-[2-(4-ethynyl-2,5-dioctoxyphenyl)ethynyl]thiophen-3-yl]ethenyl]phenyl]-2,6-dipyridin-2-ylpyridine
• SMILES: C#Cc1cc(OCCCCCCCC)c(C#Cc2sccc2/C=C/c2ccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc2)cc1OCCCCCCCC
• InChI: InChI=1S/C53H55N3O2S/c1-4-7-9-11-13-19-34-57-51-40-45(52(39-42(51)6-3)58-35-20-14-12-10-8-5-2)29-30-53-44(31-36-59-53)28-25-41-23-26-43(27-24-41)46-37-49(47-21-15-17-32-54-47)56-50(38-46)48-22-16-18-33-55-48/h3,15-18,21-28,31-33,36-40H,4-5,7-14,19-20,34-35H2,1-2H3/b28-25+
• InChIKey: JVDJSSGGZVVWCM-AZPGRJICSA-N
• XLogP: 13.96
• TPSA: 57.13 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.11
LogP ≤ 5	13.96
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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-2-[2-[2-(4-ethynyl-2,5-dioctoxyphenyl)ethynyl]thiophen-3-yl]ethenyl]phenyl]-2,6-dipyridin-2-ylpyridine?

The IUPAC name of 4-[4-[(E)-2-[2-[2-(4-ethynyl-2,5-dioctoxyphenyl)ethynyl]thiophen-3-yl]ethenyl]phenyl]-2,6-dipyridin-2-ylpyridine (CID 102147236) is 4-[4-[(E)-2-[2-[2-(4-ethynyl-2,5-dioctoxyphenyl)ethynyl]thiophen-3-yl]ethenyl]phenyl]-2,6-dipyridin-2-ylpyridine.

What is the SMILES notation for 4-[4-[(E)-2-[2-[2-(4-ethynyl-2,5-dioctoxyphenyl)ethynyl]thiophen-3-yl]ethenyl]phenyl]-2,6-dipyridin-2-ylpyridine?

The canonical SMILES for 4-[4-[(E)-2-[2-[2-(4-ethynyl-2,5-dioctoxyphenyl)ethynyl]thiophen-3-yl]ethenyl]phenyl]-2,6-dipyridin-2-ylpyridine is C#Cc1cc(OCCCCCCCC)c(C#Cc2sccc2/C=C/c2ccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc2)cc1OCCCCCCCC.

What is the InChIKey of 4-[4-[(E)-2-[2-[2-(4-ethynyl-2,5-dioctoxyphenyl)ethynyl]thiophen-3-yl]ethenyl]phenyl]-2,6-dipyridin-2-ylpyridine?

The InChIKey is JVDJSSGGZVVWCM-AZPGRJICSA-N. The full InChI is InChI=1S/C53H55N3O2S/c1-4-7-9-11-13-19-34-57-51-40-45(52(39-42(51)6-3)58-35-20-14-12-10-8-5-2)29-30-53-44(31-36-59-53)28-25-41-23-26-43(27-24-41)46-37-49(47-21-15-17-32-54-47)56-50(38-46)48-22-16-18-33-55-48/h3,15-18,21-28,31-33,36-40H,4-5,7-14,19-20,34-35H2,1-2H3/b28-25+.

What are the key properties of 4-[4-[(E)-2-[2-[2-(4-ethynyl-2,5-dioctoxyphenyl)ethynyl]thiophen-3-yl]ethenyl]phenyl]-2,6-dipyridin-2-ylpyridine?

4-[4-[(E)-2-[2-[2-(4-ethynyl-2,5-dioctoxyphenyl)ethynyl]thiophen-3-yl]ethenyl]phenyl]-2,6-dipyridin-2-ylpyridine has a molecular weight of 798.11 g/mol, XLogP of 13.96, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(E)-2-[2-[2-(4-ethynyl-2,5-dioctoxyphenyl)ethynyl]thiophen-3-yl]ethenyl]phenyl]-2,6-dipyridin-2-ylpyridine is sourced from PubChem (CID 102147236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).