3-[(1E,3E)-penta-1,3-dienyl]-N-[4-[4-(N-[3-[(1E,3E)-penta-1,3-dienyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline

C46H40N2 — CID 89086640

About 3-[(1E,3E)-penta-1,3-dienyl]-N-[4-[4-(N-[3-[(1E,3E)-penta-1,3-dienyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline

3-[(1E,3E)-penta-1,3-dienyl]-N-[4-[4-(N-[3-[(1E,3E)-penta-1,3-dienyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline (PubChem CID 89086640) has the molecular formula C46H40N2 and a molecular weight of 620.84 g/mol. Its IUPAC name is 3-[(1E,3E)-penta-1,3-dienyl]-N-[4-[4-(N-[3-[(1E,3E)-penta-1,3-dienyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline.

Molecular Properties

• Compound Name: 3-[(1E,3E)-penta-1,3-dienyl]-N-[4-[4-(N-[3-[(1E,3E)-penta-1,3-dienyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline
• PubChem CID: 89086640
• Molecular Formula: C46H40N2
• Molecular Weight: 620.84 g/mol
• Exact Mass: 620.32
• IUPAC Name: 3-[(1E,3E)-penta-1,3-dienyl]-N-[4-[4-(N-[3-[(1E,3E)-penta-1,3-dienyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline
• SMILES: C/C=C/C=C/c1cccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4cccc(/C=C/C=C/C)c4)cc3)cc2)c1
• InChI: InChI=1S/C46H40N2/c1-3-5-9-17-37-19-15-25-45(35-37)47(41-21-11-7-12-22-41)43-31-27-39(28-32-43)40-29-33-44(34-30-40)48(42-23-13-8-14-24-42)46-26-16-20-38(36-46)18-10-6-4-2/h3-36H,1-2H3/b5-3+,6-4+,17-9+,18-10+
• InChIKey: RWHBOWOAGCDESG-KWVJMDKKSA-N
• XLogP: 13.47
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.84
LogP ≤ 5	13.47
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 3-[(1E,3E)-penta-1,3-dienyl]-N-[4-[4-(N-[3-[(1E,3E)-penta-1,3-dienyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline?

The IUPAC name of 3-[(1E,3E)-penta-1,3-dienyl]-N-[4-[4-(N-[3-[(1E,3E)-penta-1,3-dienyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline (CID 89086640) is 3-[(1E,3E)-penta-1,3-dienyl]-N-[4-[4-(N-[3-[(1E,3E)-penta-1,3-dienyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline.

What is the SMILES notation for 3-[(1E,3E)-penta-1,3-dienyl]-N-[4-[4-(N-[3-[(1E,3E)-penta-1,3-dienyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline?

The canonical SMILES for 3-[(1E,3E)-penta-1,3-dienyl]-N-[4-[4-(N-[3-[(1E,3E)-penta-1,3-dienyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline is C/C=C/C=C/c1cccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4cccc(/C=C/C=C/C)c4)cc3)cc2)c1.

What is the InChIKey of 3-[(1E,3E)-penta-1,3-dienyl]-N-[4-[4-(N-[3-[(1E,3E)-penta-1,3-dienyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline?

The InChIKey is RWHBOWOAGCDESG-KWVJMDKKSA-N. The full InChI is InChI=1S/C46H40N2/c1-3-5-9-17-37-19-15-25-45(35-37)47(41-21-11-7-12-22-41)43-31-27-39(28-32-43)40-29-33-44(34-30-40)48(42-23-13-8-14-24-42)46-26-16-20-38(36-46)18-10-6-4-2/h3-36H,1-2H3/b5-3+,6-4+,17-9+,18-10+.

What are the key properties of 3-[(1E,3E)-penta-1,3-dienyl]-N-[4-[4-(N-[3-[(1E,3E)-penta-1,3-dienyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline?

3-[(1E,3E)-penta-1,3-dienyl]-N-[4-[4-(N-[3-[(1E,3E)-penta-1,3-dienyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline has a molecular weight of 620.84 g/mol, XLogP of 13.47, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1E,3E)-penta-1,3-dienyl]-N-[4-[4-(N-[3-[(1E,3E)-penta-1,3-dienyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline is sourced from PubChem (CID 89086640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).