4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethenyl]-2,5-dipropylphenyl]ethenyl]phenyl]ethenyl]-2,5-dipropoxybenzaldehyde

C58H57N3O3 — CID 11843862

About 4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethenyl]-2,5-dipropylphenyl]ethenyl]phenyl]ethenyl]-2,5-dipropoxybenzaldehyde

4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethenyl]-2,5-dipropylphenyl]ethenyl]phenyl]ethenyl]-2,5-dipropoxybenzaldehyde (PubChem CID 11843862) has the molecular formula C58H57N3O3 and a molecular weight of 844.11 g/mol. Its IUPAC name is 4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethenyl]-2,5-dipropylphenyl]ethenyl]phenyl]ethenyl]-2,5-dipropoxybenzaldehyde.

Molecular Properties

• Compound Name: 4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethenyl]-2,5-dipropylphenyl]ethenyl]phenyl]ethenyl]-2,5-dipropoxybenzaldehyde
• PubChem CID: 11843862
• Molecular Formula: C58H57N3O3
• Molecular Weight: 844.11 g/mol
• Exact Mass: 843.44
• IUPAC Name: 4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethenyl]-2,5-dipropylphenyl]ethenyl]phenyl]ethenyl]-2,5-dipropoxybenzaldehyde
• SMILES: CCCOc1cc(/C=C/c2ccc(/C=C/c3cc(CCC)c(/C=C/c4ccc(-c5cc(-c6ccccn6)nc(-c6ccccn6)c5)cc4)cc3CCC)cc2)c(OCCC)cc1C=O
• InChI: InChI=1S/C58H57N3O3/c1-5-13-46-36-49(29-24-44-21-26-45(27-22-44)51-37-55(53-15-9-11-31-59-53)61-56(38-51)54-16-10-12-32-60-54)47(14-6-2)35-48(46)28-23-42-17-19-43(20-18-42)25-30-50-39-58(64-34-8-4)52(41-62)40-57(50)63-33-7-3/h9-12,15-32,35-41H,5-8,13-14,33-34H2,1-4H3/b28-23+,29-24+,30-25+
• InChIKey: GBEIWEDOCBYMNH-SEYKETBGSA-N
• XLogP: 14.68
• TPSA: 74.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.11
LogP ≤ 5	14.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethenyl]-2,5-dipropylphenyl]ethenyl]phenyl]ethenyl]-2,5-dipropoxybenzaldehyde?

The IUPAC name of 4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethenyl]-2,5-dipropylphenyl]ethenyl]phenyl]ethenyl]-2,5-dipropoxybenzaldehyde (CID 11843862) is 4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethenyl]-2,5-dipropylphenyl]ethenyl]phenyl]ethenyl]-2,5-dipropoxybenzaldehyde.

What is the SMILES notation for 4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethenyl]-2,5-dipropylphenyl]ethenyl]phenyl]ethenyl]-2,5-dipropoxybenzaldehyde?

The canonical SMILES for 4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethenyl]-2,5-dipropylphenyl]ethenyl]phenyl]ethenyl]-2,5-dipropoxybenzaldehyde is CCCOc1cc(/C=C/c2ccc(/C=C/c3cc(CCC)c(/C=C/c4ccc(-c5cc(-c6ccccn6)nc(-c6ccccn6)c5)cc4)cc3CCC)cc2)c(OCCC)cc1C=O.

What is the InChIKey of 4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethenyl]-2,5-dipropylphenyl]ethenyl]phenyl]ethenyl]-2,5-dipropoxybenzaldehyde?

The InChIKey is GBEIWEDOCBYMNH-SEYKETBGSA-N. The full InChI is InChI=1S/C58H57N3O3/c1-5-13-46-36-49(29-24-44-21-26-45(27-22-44)51-37-55(53-15-9-11-31-59-53)61-56(38-51)54-16-10-12-32-60-54)47(14-6-2)35-48(46)28-23-42-17-19-43(20-18-42)25-30-50-39-58(64-34-8-4)52(41-62)40-57(50)63-33-7-3/h9-12,15-32,35-41H,5-8,13-14,33-34H2,1-4H3/b28-23+,29-24+,30-25+.

What are the key properties of 4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethenyl]-2,5-dipropylphenyl]ethenyl]phenyl]ethenyl]-2,5-dipropoxybenzaldehyde?

4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethenyl]-2,5-dipropylphenyl]ethenyl]phenyl]ethenyl]-2,5-dipropoxybenzaldehyde has a molecular weight of 844.11 g/mol, XLogP of 14.68, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethenyl]-2,5-dipropylphenyl]ethenyl]phenyl]ethenyl]-2,5-dipropoxybenzaldehyde is sourced from PubChem (CID 11843862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).