4-[(1E,3E)-1,4-diphenyl-4-[4-(N-phenylanilino)phenyl]buta-1,3-dienyl]-N,N-diphenylaniline

C52H40N2 — CID 59084118

About 4-[(1E,3E)-1,4-diphenyl-4-[4-(N-phenylanilino)phenyl]buta-1,3-dienyl]-N,N-diphenylaniline

4-[(1E,3E)-1,4-diphenyl-4-[4-(N-phenylanilino)phenyl]buta-1,3-dienyl]-N,N-diphenylaniline (PubChem CID 59084118) has the molecular formula C52H40N2 and a molecular weight of 692.91 g/mol. Its IUPAC name is 4-[(1E,3E)-1,4-diphenyl-4-[4-(N-phenylanilino)phenyl]buta-1,3-dienyl]-N,N-diphenylaniline.

Molecular Properties

• Compound Name: 4-[(1E,3E)-1,4-diphenyl-4-[4-(N-phenylanilino)phenyl]buta-1,3-dienyl]-N,N-diphenylaniline
• PubChem CID: 59084118
• Molecular Formula: C52H40N2
• Molecular Weight: 692.91 g/mol
• Exact Mass: 692.32
• IUPAC Name: 4-[(1E,3E)-1,4-diphenyl-4-[4-(N-phenylanilino)phenyl]buta-1,3-dienyl]-N,N-diphenylaniline
• SMILES: C(/C=C(\c1ccccc1)c1ccc(N(c2ccccc2)c2ccccc2)cc1)=C(/c1ccccc1)c1ccc(N(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C52H40N2/c1-7-19-41(20-8-1)51(43-31-35-49(36-32-43)53(45-23-11-3-12-24-45)46-25-13-4-14-26-46)39-40-52(42-21-9-2-10-22-42)44-33-37-50(38-34-44)54(47-27-15-5-16-28-47)48-29-17-6-18-30-48/h1-40H/b51-39+,52-40+
• InChIKey: AQPVQOJXSBXCFV-OSIAYSHKSA-N
• XLogP: 14.19
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.91
LogP ≤ 5	14.19
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-[(1E,3E)-1,4-diphenyl-4-[4-(N-phenylanilino)phenyl]buta-1,3-dienyl]-N,N-diphenylaniline?

The IUPAC name of 4-[(1E,3E)-1,4-diphenyl-4-[4-(N-phenylanilino)phenyl]buta-1,3-dienyl]-N,N-diphenylaniline (CID 59084118) is 4-[(1E,3E)-1,4-diphenyl-4-[4-(N-phenylanilino)phenyl]buta-1,3-dienyl]-N,N-diphenylaniline.

What is the SMILES notation for 4-[(1E,3E)-1,4-diphenyl-4-[4-(N-phenylanilino)phenyl]buta-1,3-dienyl]-N,N-diphenylaniline?

The canonical SMILES for 4-[(1E,3E)-1,4-diphenyl-4-[4-(N-phenylanilino)phenyl]buta-1,3-dienyl]-N,N-diphenylaniline is C(/C=C(\c1ccccc1)c1ccc(N(c2ccccc2)c2ccccc2)cc1)=C(/c1ccccc1)c1ccc(N(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 4-[(1E,3E)-1,4-diphenyl-4-[4-(N-phenylanilino)phenyl]buta-1,3-dienyl]-N,N-diphenylaniline?

The InChIKey is AQPVQOJXSBXCFV-OSIAYSHKSA-N. The full InChI is InChI=1S/C52H40N2/c1-7-19-41(20-8-1)51(43-31-35-49(36-32-43)53(45-23-11-3-12-24-45)46-25-13-4-14-26-46)39-40-52(42-21-9-2-10-22-42)44-33-37-50(38-34-44)54(47-27-15-5-16-28-47)48-29-17-6-18-30-48/h1-40H/b51-39+,52-40+.

What are the key properties of 4-[(1E,3E)-1,4-diphenyl-4-[4-(N-phenylanilino)phenyl]buta-1,3-dienyl]-N,N-diphenylaniline?

4-[(1E,3E)-1,4-diphenyl-4-[4-(N-phenylanilino)phenyl]buta-1,3-dienyl]-N,N-diphenylaniline has a molecular weight of 692.91 g/mol, XLogP of 14.19, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1E,3E)-1,4-diphenyl-4-[4-(N-phenylanilino)phenyl]buta-1,3-dienyl]-N,N-diphenylaniline is sourced from PubChem (CID 59084118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).