N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-3-phenyl-4-[(1E)-1-(1-phenylindol-3-yl)buta-1,3-dien-2-yl]-N-(4-phenylphenyl)aniline

C54H44N2 — CID 134194211

About N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-3-phenyl-4-[(1E)-1-(1-phenylindol-3-yl)buta-1,3-dien-2-yl]-N-(4-phenylphenyl)aniline

N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-3-phenyl-4-[(1E)-1-(1-phenylindol-3-yl)buta-1,3-dien-2-yl]-N-(4-phenylphenyl)aniline (PubChem CID 134194211) has the molecular formula C54H44N2 and a molecular weight of 720.96 g/mol. Its IUPAC name is N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-3-phenyl-4-[(1E)-1-(1-phenylindol-3-yl)buta-1,3-dien-2-yl]-N-(4-phenylphenyl)aniline.

Molecular Properties

• Compound Name: N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-3-phenyl-4-[(1E)-1-(1-phenylindol-3-yl)buta-1,3-dien-2-yl]-N-(4-phenylphenyl)aniline
• PubChem CID: 134194211
• Molecular Formula: C54H44N2
• Molecular Weight: 720.96 g/mol
• Exact Mass: 720.35
• IUPAC Name: N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-3-phenyl-4-[(1E)-1-(1-phenylindol-3-yl)buta-1,3-dien-2-yl]-N-(4-phenylphenyl)aniline
• SMILES: C=C/C(=C\c1cn(-c2ccccc2)c2ccccc12)c1ccc(N(C2=CC=C(C3=CC=CCC3)CC2)c2ccc(-c3ccccc3)cc2)cc1-c1ccccc1
• InChI: InChI=1S/C54H44N2/c1-2-40(37-46-39-55(47-23-13-6-14-24-47)54-26-16-15-25-52(46)54)51-36-35-50(38-53(51)45-21-11-5-12-22-45)56(48-31-27-43(28-32-48)41-17-7-3-8-18-41)49-33-29-44(30-34-49)42-19-9-4-10-20-42/h2-9,11-19,21-29,31-33,35-39H,1,10,20,30,34H2/b40-37+
• InChIKey: MDSHZSYCPGALNC-UKRDSVFVSA-N
• XLogP: 14.71
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.96
LogP ≤ 5	14.71
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 N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-3-phenyl-4-[(1E)-1-(1-phenylindol-3-yl)buta-1,3-dien-2-yl]-N-(4-phenylphenyl)aniline?

The IUPAC name of N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-3-phenyl-4-[(1E)-1-(1-phenylindol-3-yl)buta-1,3-dien-2-yl]-N-(4-phenylphenyl)aniline (CID 134194211) is N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-3-phenyl-4-[(1E)-1-(1-phenylindol-3-yl)buta-1,3-dien-2-yl]-N-(4-phenylphenyl)aniline.

What is the SMILES notation for N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-3-phenyl-4-[(1E)-1-(1-phenylindol-3-yl)buta-1,3-dien-2-yl]-N-(4-phenylphenyl)aniline?

The canonical SMILES for N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-3-phenyl-4-[(1E)-1-(1-phenylindol-3-yl)buta-1,3-dien-2-yl]-N-(4-phenylphenyl)aniline is C=C/C(=C\c1cn(-c2ccccc2)c2ccccc12)c1ccc(N(C2=CC=C(C3=CC=CCC3)CC2)c2ccc(-c3ccccc3)cc2)cc1-c1ccccc1.

What is the InChIKey of N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-3-phenyl-4-[(1E)-1-(1-phenylindol-3-yl)buta-1,3-dien-2-yl]-N-(4-phenylphenyl)aniline?

The InChIKey is MDSHZSYCPGALNC-UKRDSVFVSA-N. The full InChI is InChI=1S/C54H44N2/c1-2-40(37-46-39-55(47-23-13-6-14-24-47)54-26-16-15-25-52(46)54)51-36-35-50(38-53(51)45-21-11-5-12-22-45)56(48-31-27-43(28-32-48)41-17-7-3-8-18-41)49-33-29-44(30-34-49)42-19-9-4-10-20-42/h2-9,11-19,21-29,31-33,35-39H,1,10,20,30,34H2/b40-37+.

What are the key properties of N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-3-phenyl-4-[(1E)-1-(1-phenylindol-3-yl)buta-1,3-dien-2-yl]-N-(4-phenylphenyl)aniline?

N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-3-phenyl-4-[(1E)-1-(1-phenylindol-3-yl)buta-1,3-dien-2-yl]-N-(4-phenylphenyl)aniline has a molecular weight of 720.96 g/mol, XLogP of 14.71, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-3-phenyl-4-[(1E)-1-(1-phenylindol-3-yl)buta-1,3-dien-2-yl]-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 134194211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).