N-[(2E,4E)-5-(4-methylcyclohexa-1,5-dien-1-yl)hepta-2,4-dien-2-yl]-N-[3-(9-phenylcarbazol-4-yl)phenyl]-2-(4-phenylphenyl)aniline

C56H48N2 — CID 167196202

About N-[(2E,4E)-5-(4-methylcyclohexa-1,5-dien-1-yl)hepta-2,4-dien-2-yl]-N-[3-(9-phenylcarbazol-4-yl)phenyl]-2-(4-phenylphenyl)aniline

N-[(2E,4E)-5-(4-methylcyclohexa-1,5-dien-1-yl)hepta-2,4-dien-2-yl]-N-[3-(9-phenylcarbazol-4-yl)phenyl]-2-(4-phenylphenyl)aniline (PubChem CID 167196202) has the molecular formula C56H48N2 and a molecular weight of 749.01 g/mol. Its IUPAC name is N-[(2E,4E)-5-(4-methylcyclohexa-1,5-dien-1-yl)hepta-2,4-dien-2-yl]-N-[3-(9-phenylcarbazol-4-yl)phenyl]-2-(4-phenylphenyl)aniline.

Molecular Properties

• Compound Name: N-[(2E,4E)-5-(4-methylcyclohexa-1,5-dien-1-yl)hepta-2,4-dien-2-yl]-N-[3-(9-phenylcarbazol-4-yl)phenyl]-2-(4-phenylphenyl)aniline
• PubChem CID: 167196202
• Molecular Formula: C56H48N2
• Molecular Weight: 749.01 g/mol
• Exact Mass: 748.38
• IUPAC Name: N-[(2E,4E)-5-(4-methylcyclohexa-1,5-dien-1-yl)hepta-2,4-dien-2-yl]-N-[3-(9-phenylcarbazol-4-yl)phenyl]-2-(4-phenylphenyl)aniline
• SMILES: CC/C(=C\C=C(/C)N(c1cccc(-c2cccc3c2c2ccccc2n3-c2ccccc2)c1)c1ccccc1-c1ccc(-c2ccccc2)cc1)C1=CCC(C)C=C1
• InChI: InChI=1S/C56H48N2/c1-4-42(44-32-29-40(2)30-33-44)34-31-41(3)57(53-26-13-11-23-50(53)46-37-35-45(36-38-46)43-17-7-5-8-18-43)49-22-15-19-47(39-49)51-25-16-28-55-56(51)52-24-12-14-27-54(52)58(55)48-20-9-6-10-21-48/h5-29,31-40H,4,30H2,1-3H3/b41-31+,42-34+
• InChIKey: JCSIQUWELDQPNH-RWQWBXQLSA-N
• XLogP: 15.69
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.01
LogP ≤ 5	15.69
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-[(2E,4E)-5-(4-methylcyclohexa-1,5-dien-1-yl)hepta-2,4-dien-2-yl]-N-[3-(9-phenylcarbazol-4-yl)phenyl]-2-(4-phenylphenyl)aniline?

The IUPAC name of N-[(2E,4E)-5-(4-methylcyclohexa-1,5-dien-1-yl)hepta-2,4-dien-2-yl]-N-[3-(9-phenylcarbazol-4-yl)phenyl]-2-(4-phenylphenyl)aniline (CID 167196202) is N-[(2E,4E)-5-(4-methylcyclohexa-1,5-dien-1-yl)hepta-2,4-dien-2-yl]-N-[3-(9-phenylcarbazol-4-yl)phenyl]-2-(4-phenylphenyl)aniline.

What is the SMILES notation for N-[(2E,4E)-5-(4-methylcyclohexa-1,5-dien-1-yl)hepta-2,4-dien-2-yl]-N-[3-(9-phenylcarbazol-4-yl)phenyl]-2-(4-phenylphenyl)aniline?

The canonical SMILES for N-[(2E,4E)-5-(4-methylcyclohexa-1,5-dien-1-yl)hepta-2,4-dien-2-yl]-N-[3-(9-phenylcarbazol-4-yl)phenyl]-2-(4-phenylphenyl)aniline is CC/C(=C\C=C(/C)N(c1cccc(-c2cccc3c2c2ccccc2n3-c2ccccc2)c1)c1ccccc1-c1ccc(-c2ccccc2)cc1)C1=CCC(C)C=C1.

What is the InChIKey of N-[(2E,4E)-5-(4-methylcyclohexa-1,5-dien-1-yl)hepta-2,4-dien-2-yl]-N-[3-(9-phenylcarbazol-4-yl)phenyl]-2-(4-phenylphenyl)aniline?

The InChIKey is JCSIQUWELDQPNH-RWQWBXQLSA-N. The full InChI is InChI=1S/C56H48N2/c1-4-42(44-32-29-40(2)30-33-44)34-31-41(3)57(53-26-13-11-23-50(53)46-37-35-45(36-38-46)43-17-7-5-8-18-43)49-22-15-19-47(39-49)51-25-16-28-55-56(51)52-24-12-14-27-54(52)58(55)48-20-9-6-10-21-48/h5-29,31-40H,4,30H2,1-3H3/b41-31+,42-34+.

What are the key properties of N-[(2E,4E)-5-(4-methylcyclohexa-1,5-dien-1-yl)hepta-2,4-dien-2-yl]-N-[3-(9-phenylcarbazol-4-yl)phenyl]-2-(4-phenylphenyl)aniline?

N-[(2E,4E)-5-(4-methylcyclohexa-1,5-dien-1-yl)hepta-2,4-dien-2-yl]-N-[3-(9-phenylcarbazol-4-yl)phenyl]-2-(4-phenylphenyl)aniline has a molecular weight of 749.01 g/mol, XLogP of 15.69, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2E,4E)-5-(4-methylcyclohexa-1,5-dien-1-yl)hepta-2,4-dien-2-yl]-N-[3-(9-phenylcarbazol-4-yl)phenyl]-2-(4-phenylphenyl)aniline is sourced from PubChem (CID 167196202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).