4-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)phenyl]-N,N-diphenylaniline

C36H30N2 — CID 144794332

About 4-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)phenyl]-N,N-diphenylaniline

4-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)phenyl]-N,N-diphenylaniline (PubChem CID 144794332) has the molecular formula C36H30N2 and a molecular weight of 490.65 g/mol. Its IUPAC name is 4-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)phenyl]-N,N-diphenylaniline.

Molecular Properties

• Compound Name: 4-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)phenyl]-N,N-diphenylaniline
• PubChem CID: 144794332
• Molecular Formula: C36H30N2
• Molecular Weight: 490.65 g/mol
• Exact Mass: 490.24
• IUPAC Name: 4-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)phenyl]-N,N-diphenylaniline
• SMILES: C=C/C=C(\C=C)N(c1ccccc1)c1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1
• InChI: InChI=1S/C36H30N2/c1-3-14-31(4-2)37(32-15-8-5-9-16-32)35-25-21-29(22-26-35)30-23-27-36(28-24-30)38(33-17-10-6-11-18-33)34-19-12-7-13-20-34/h3-28H,1-2H2/b31-14+
• InChIKey: DXMTVKOVSMWJRE-XAZZYMPDSA-N
• XLogP: 10.22
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.65
LogP ≤ 5	10.22
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-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)phenyl]-N,N-diphenylaniline?

The IUPAC name of 4-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)phenyl]-N,N-diphenylaniline (CID 144794332) is 4-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)phenyl]-N,N-diphenylaniline.

What is the SMILES notation for 4-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)phenyl]-N,N-diphenylaniline?

The canonical SMILES for 4-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)phenyl]-N,N-diphenylaniline is C=C/C=C(\C=C)N(c1ccccc1)c1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1.

What is the InChIKey of 4-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)phenyl]-N,N-diphenylaniline?

The InChIKey is DXMTVKOVSMWJRE-XAZZYMPDSA-N. The full InChI is InChI=1S/C36H30N2/c1-3-14-31(4-2)37(32-15-8-5-9-16-32)35-25-21-29(22-26-35)30-23-27-36(28-24-30)38(33-17-10-6-11-18-33)34-19-12-7-13-20-34/h3-28H,1-2H2/b31-14+.

What are the key properties of 4-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)phenyl]-N,N-diphenylaniline?

4-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)phenyl]-N,N-diphenylaniline has a molecular weight of 490.65 g/mol, XLogP of 10.22, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)phenyl]-N,N-diphenylaniline is sourced from PubChem (CID 144794332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).