N-cyclohexa-1,5-dien-1-yl-3-[2-[3-(N-[(3E)-hexa-1,3,5-trien-3-yl]-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)aniline

C54H44N2 — CID 145117481

About N-cyclohexa-1,5-dien-1-yl-3-[2-[3-(N-[(3E)-hexa-1,3,5-trien-3-yl]-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)aniline

N-cyclohexa-1,5-dien-1-yl-3-[2-[3-(N-[(3E)-hexa-1,3,5-trien-3-yl]-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)aniline (PubChem CID 145117481) has the molecular formula C54H44N2 and a molecular weight of 720.96 g/mol. Its IUPAC name is N-cyclohexa-1,5-dien-1-yl-3-[2-[3-(N-[(3E)-hexa-1,3,5-trien-3-yl]-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)aniline.

Molecular Properties

• Compound Name: N-cyclohexa-1,5-dien-1-yl-3-[2-[3-(N-[(3E)-hexa-1,3,5-trien-3-yl]-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)aniline
• PubChem CID: 145117481
• Molecular Formula: C54H44N2
• Molecular Weight: 720.96 g/mol
• Exact Mass: 720.35
• IUPAC Name: N-cyclohexa-1,5-dien-1-yl-3-[2-[3-(N-[(3E)-hexa-1,3,5-trien-3-yl]-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)aniline
• SMILES: C=C/C=C(\C=C)N(c1ccc(-c2ccccc2)cc1)c1cccc(-c2ccccc2-c2cccc(N(C3=CCCC=C3)c3ccc(-c4ccccc4)cc3)c2)c1
• InChI: InChI=1S/C54H44N2/c1-3-18-47(4-2)55(49-35-31-43(32-36-49)41-19-8-5-9-20-41)51-27-16-23-45(39-51)53-29-14-15-30-54(53)46-24-17-28-52(40-46)56(48-25-12-7-13-26-48)50-37-33-44(34-38-50)42-21-10-6-11-22-42/h3-6,8-12,14-40H,1-2,7,13H2/b47-18+
• InChIKey: WJRPMDYCDHJABC-ZWORHOEWSA-N
• XLogP: 15.12
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.96
LogP ≤ 5	15.12
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-cyclohexa-1,5-dien-1-yl-3-[2-[3-(N-[(3E)-hexa-1,3,5-trien-3-yl]-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)aniline?

The IUPAC name of N-cyclohexa-1,5-dien-1-yl-3-[2-[3-(N-[(3E)-hexa-1,3,5-trien-3-yl]-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)aniline (CID 145117481) is N-cyclohexa-1,5-dien-1-yl-3-[2-[3-(N-[(3E)-hexa-1,3,5-trien-3-yl]-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)aniline.

What is the SMILES notation for N-cyclohexa-1,5-dien-1-yl-3-[2-[3-(N-[(3E)-hexa-1,3,5-trien-3-yl]-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)aniline?

The canonical SMILES for N-cyclohexa-1,5-dien-1-yl-3-[2-[3-(N-[(3E)-hexa-1,3,5-trien-3-yl]-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)aniline is C=C/C=C(\C=C)N(c1ccc(-c2ccccc2)cc1)c1cccc(-c2ccccc2-c2cccc(N(C3=CCCC=C3)c3ccc(-c4ccccc4)cc3)c2)c1.

What is the InChIKey of N-cyclohexa-1,5-dien-1-yl-3-[2-[3-(N-[(3E)-hexa-1,3,5-trien-3-yl]-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)aniline?

The InChIKey is WJRPMDYCDHJABC-ZWORHOEWSA-N. The full InChI is InChI=1S/C54H44N2/c1-3-18-47(4-2)55(49-35-31-43(32-36-49)41-19-8-5-9-20-41)51-27-16-23-45(39-51)53-29-14-15-30-54(53)46-24-17-28-52(40-46)56(48-25-12-7-13-26-48)50-37-33-44(34-38-50)42-21-10-6-11-22-42/h3-6,8-12,14-40H,1-2,7,13H2/b47-18+.

What are the key properties of N-cyclohexa-1,5-dien-1-yl-3-[2-[3-(N-[(3E)-hexa-1,3,5-trien-3-yl]-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)aniline?

N-cyclohexa-1,5-dien-1-yl-3-[2-[3-(N-[(3E)-hexa-1,3,5-trien-3-yl]-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)aniline has a molecular weight of 720.96 g/mol, XLogP of 15.12, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexa-1,5-dien-1-yl-3-[2-[3-(N-[(3E)-hexa-1,3,5-trien-3-yl]-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 145117481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).