5-[(E)-2-[2,5-dioctoxy-4-[(E)-2-pyren-1-ylethenyl]phenyl]ethenyl]-2-pyridin-2-ylpyridine

C52H56N2O2 — CID 102250625

About 5-[(E)-2-[2,5-dioctoxy-4-[(E)-2-pyren-1-ylethenyl]phenyl]ethenyl]-2-pyridin-2-ylpyridine

5-[(E)-2-[2,5-dioctoxy-4-[(E)-2-pyren-1-ylethenyl]phenyl]ethenyl]-2-pyridin-2-ylpyridine (PubChem CID 102250625) has the molecular formula C52H56N2O2 and a molecular weight of 741.03 g/mol. Its IUPAC name is 5-[(E)-2-[2,5-dioctoxy-4-[(E)-2-pyren-1-ylethenyl]phenyl]ethenyl]-2-pyridin-2-ylpyridine.

Molecular Properties

• Compound Name: 5-[(E)-2-[2,5-dioctoxy-4-[(E)-2-pyren-1-ylethenyl]phenyl]ethenyl]-2-pyridin-2-ylpyridine
• PubChem CID: 102250625
• Molecular Formula: C52H56N2O2
• Molecular Weight: 741.03 g/mol
• Exact Mass: 740.43
• IUPAC Name: 5-[(E)-2-[2,5-dioctoxy-4-[(E)-2-pyren-1-ylethenyl]phenyl]ethenyl]-2-pyridin-2-ylpyridine
• SMILES: CCCCCCCCOc1cc(/C=C/c2ccc3ccc4cccc5ccc2c3c45)c(OCCCCCCCC)cc1/C=C/c1ccc(-c2ccccn2)nc1
• InChI: InChI=1S/C52H56N2O2/c1-3-5-7-9-11-15-34-55-49-37-45(29-25-40-24-26-43-28-27-41-18-17-19-42-30-31-46(40)52(43)51(41)42)50(56-35-16-12-10-8-6-4-2)36-44(49)23-21-39-22-32-48(54-38-39)47-20-13-14-33-53-47/h13-14,17-33,36-38H,3-12,15-16,34-35H2,1-2H3/b23-21+,29-25+
• InChIKey: ADZCAXVTPWTZNC-CAIQDFRLSA-N
• XLogP: 14.86
• TPSA: 44.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 21
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.03
LogP ≤ 5	14.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[2,5-dioctoxy-4-[(E)-2-pyren-1-ylethenyl]phenyl]ethenyl]-2-pyridin-2-ylpyridine?

The IUPAC name of 5-[(E)-2-[2,5-dioctoxy-4-[(E)-2-pyren-1-ylethenyl]phenyl]ethenyl]-2-pyridin-2-ylpyridine (CID 102250625) is 5-[(E)-2-[2,5-dioctoxy-4-[(E)-2-pyren-1-ylethenyl]phenyl]ethenyl]-2-pyridin-2-ylpyridine.

What is the SMILES notation for 5-[(E)-2-[2,5-dioctoxy-4-[(E)-2-pyren-1-ylethenyl]phenyl]ethenyl]-2-pyridin-2-ylpyridine?

The canonical SMILES for 5-[(E)-2-[2,5-dioctoxy-4-[(E)-2-pyren-1-ylethenyl]phenyl]ethenyl]-2-pyridin-2-ylpyridine is CCCCCCCCOc1cc(/C=C/c2ccc3ccc4cccc5ccc2c3c45)c(OCCCCCCCC)cc1/C=C/c1ccc(-c2ccccn2)nc1.

What is the InChIKey of 5-[(E)-2-[2,5-dioctoxy-4-[(E)-2-pyren-1-ylethenyl]phenyl]ethenyl]-2-pyridin-2-ylpyridine?

The InChIKey is ADZCAXVTPWTZNC-CAIQDFRLSA-N. The full InChI is InChI=1S/C52H56N2O2/c1-3-5-7-9-11-15-34-55-49-37-45(29-25-40-24-26-43-28-27-41-18-17-19-42-30-31-46(40)52(43)51(41)42)50(56-35-16-12-10-8-6-4-2)36-44(49)23-21-39-22-32-48(54-38-39)47-20-13-14-33-53-47/h13-14,17-33,36-38H,3-12,15-16,34-35H2,1-2H3/b23-21+,29-25+.

What are the key properties of 5-[(E)-2-[2,5-dioctoxy-4-[(E)-2-pyren-1-ylethenyl]phenyl]ethenyl]-2-pyridin-2-ylpyridine?

5-[(E)-2-[2,5-dioctoxy-4-[(E)-2-pyren-1-ylethenyl]phenyl]ethenyl]-2-pyridin-2-ylpyridine has a molecular weight of 741.03 g/mol, XLogP of 14.86, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(E)-2-[2,5-dioctoxy-4-[(E)-2-pyren-1-ylethenyl]phenyl]ethenyl]-2-pyridin-2-ylpyridine is sourced from PubChem (CID 102250625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).