4-[3-[3-[4-benzyl-3-[(2Z,4Z)-7-pyridin-2-ylhepta-2,4-dienyl]phenyl]phenyl]phenyl]-2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylpyridine

C54H46N2 — CID 142384878

About 4-[3-[3-[4-benzyl-3-[(2Z,4Z)-7-pyridin-2-ylhepta-2,4-dienyl]phenyl]phenyl]phenyl]-2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylpyridine

4-[3-[3-[4-benzyl-3-[(2Z,4Z)-7-pyridin-2-ylhepta-2,4-dienyl]phenyl]phenyl]phenyl]-2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylpyridine (PubChem CID 142384878) has the molecular formula C54H46N2 and a molecular weight of 722.98 g/mol. Its IUPAC name is 4-[3-[3-[4-benzyl-3-[(2Z,4Z)-7-pyridin-2-ylhepta-2,4-dienyl]phenyl]phenyl]phenyl]-2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylpyridine.

Molecular Properties

• Compound Name: 4-[3-[3-[4-benzyl-3-[(2Z,4Z)-7-pyridin-2-ylhepta-2,4-dienyl]phenyl]phenyl]phenyl]-2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylpyridine
• PubChem CID: 142384878
• Molecular Formula: C54H46N2
• Molecular Weight: 722.98 g/mol
• Exact Mass: 722.37
• IUPAC Name: 4-[3-[3-[4-benzyl-3-[(2Z,4Z)-7-pyridin-2-ylhepta-2,4-dienyl]phenyl]phenyl]phenyl]-2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylpyridine
• SMILES: C=C/C=C(\C=C)c1cc(-c2cccc(-c3cccc(-c4ccc(Cc5ccccc5)c(C/C=C\C=C/CCc5ccccn5)c4)c3)c2)cc(-c2ccccc2)n1
• InChI: InChI=1S/C54H46N2/c1-3-20-42(4-2)53-39-51(40-54(56-53)43-23-13-9-14-24-43)48-29-19-27-46(37-48)45-26-18-28-47(36-45)50-33-32-49(35-41-21-10-8-11-22-41)44(38-50)25-12-6-5-7-15-30-52-31-16-17-34-55-52/h3-14,16-24,26-29,31-34,36-40H,1-2,15,25,30,35H2/b7-5-,12-6-,42-20+
• InChIKey: OAPIMFYVJHRCID-QGKNQXTASA-N
• XLogP: 13.78
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.98
LogP ≤ 5	13.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[4-benzyl-3-[(2Z,4Z)-7-pyridin-2-ylhepta-2,4-dienyl]phenyl]phenyl]phenyl]-2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylpyridine?

The IUPAC name of 4-[3-[3-[4-benzyl-3-[(2Z,4Z)-7-pyridin-2-ylhepta-2,4-dienyl]phenyl]phenyl]phenyl]-2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylpyridine (CID 142384878) is 4-[3-[3-[4-benzyl-3-[(2Z,4Z)-7-pyridin-2-ylhepta-2,4-dienyl]phenyl]phenyl]phenyl]-2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylpyridine.

What is the SMILES notation for 4-[3-[3-[4-benzyl-3-[(2Z,4Z)-7-pyridin-2-ylhepta-2,4-dienyl]phenyl]phenyl]phenyl]-2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylpyridine?

The canonical SMILES for 4-[3-[3-[4-benzyl-3-[(2Z,4Z)-7-pyridin-2-ylhepta-2,4-dienyl]phenyl]phenyl]phenyl]-2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylpyridine is C=C/C=C(\C=C)c1cc(-c2cccc(-c3cccc(-c4ccc(Cc5ccccc5)c(C/C=C\C=C/CCc5ccccn5)c4)c3)c2)cc(-c2ccccc2)n1.

What is the InChIKey of 4-[3-[3-[4-benzyl-3-[(2Z,4Z)-7-pyridin-2-ylhepta-2,4-dienyl]phenyl]phenyl]phenyl]-2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylpyridine?

The InChIKey is OAPIMFYVJHRCID-QGKNQXTASA-N. The full InChI is InChI=1S/C54H46N2/c1-3-20-42(4-2)53-39-51(40-54(56-53)43-23-13-9-14-24-43)48-29-19-27-46(37-48)45-26-18-28-47(36-45)50-33-32-49(35-41-21-10-8-11-22-41)44(38-50)25-12-6-5-7-15-30-52-31-16-17-34-55-52/h3-14,16-24,26-29,31-34,36-40H,1-2,15,25,30,35H2/b7-5-,12-6-,42-20+.

What are the key properties of 4-[3-[3-[4-benzyl-3-[(2Z,4Z)-7-pyridin-2-ylhepta-2,4-dienyl]phenyl]phenyl]phenyl]-2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylpyridine?

4-[3-[3-[4-benzyl-3-[(2Z,4Z)-7-pyridin-2-ylhepta-2,4-dienyl]phenyl]phenyl]phenyl]-2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylpyridine has a molecular weight of 722.98 g/mol, XLogP of 13.78, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-[4-benzyl-3-[(2Z,4Z)-7-pyridin-2-ylhepta-2,4-dienyl]phenyl]phenyl]phenyl]-2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylpyridine is sourced from PubChem (CID 142384878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).