N-[4-(3-carbazol-9-ylphenyl)cyclohexa-1,3-dien-1-yl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-naphthalen-1-ylaniline

C46H36N2 — CID 170225174

About N-[4-(3-carbazol-9-ylphenyl)cyclohexa-1,3-dien-1-yl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-naphthalen-1-ylaniline

N-[4-(3-carbazol-9-ylphenyl)cyclohexa-1,3-dien-1-yl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-naphthalen-1-ylaniline (PubChem CID 170225174) has the molecular formula C46H36N2 and a molecular weight of 616.81 g/mol. Its IUPAC name is N-[4-(3-carbazol-9-ylphenyl)cyclohexa-1,3-dien-1-yl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-naphthalen-1-ylaniline.

Molecular Properties

• Compound Name: N-[4-(3-carbazol-9-ylphenyl)cyclohexa-1,3-dien-1-yl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-naphthalen-1-ylaniline
• PubChem CID: 170225174
• Molecular Formula: C46H36N2
• Molecular Weight: 616.81 g/mol
• Exact Mass: 616.29
• IUPAC Name: N-[4-(3-carbazol-9-ylphenyl)cyclohexa-1,3-dien-1-yl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-naphthalen-1-ylaniline
• SMILES: C=C/C=C(\C=C)N(C1=CC=C(c2cccc(-n3c4ccccc4c4ccccc43)c2)CC1)c1ccc(-c2cccc3ccccc23)cc1
• InChI: InChI=1S/C46H36N2/c1-3-13-37(4-2)47(39-30-26-35(27-31-39)42-21-12-15-34-14-5-6-18-41(34)42)38-28-24-33(25-29-38)36-16-11-17-40(32-36)48-45-22-9-7-19-43(45)44-20-8-10-23-46(44)48/h3-24,26-28,30-32H,1-2,25,29H2/b37-13+
• InChIKey: KNSXNEGCIZGYJC-WMJGVATBSA-N
• XLogP: 12.43
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.81
LogP ≤ 5	12.43
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-(3-carbazol-9-ylphenyl)cyclohexa-1,3-dien-1-yl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-naphthalen-1-ylaniline?

The IUPAC name of N-[4-(3-carbazol-9-ylphenyl)cyclohexa-1,3-dien-1-yl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-naphthalen-1-ylaniline (CID 170225174) is N-[4-(3-carbazol-9-ylphenyl)cyclohexa-1,3-dien-1-yl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-naphthalen-1-ylaniline.

What is the SMILES notation for N-[4-(3-carbazol-9-ylphenyl)cyclohexa-1,3-dien-1-yl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-naphthalen-1-ylaniline?

The canonical SMILES for N-[4-(3-carbazol-9-ylphenyl)cyclohexa-1,3-dien-1-yl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-naphthalen-1-ylaniline is C=C/C=C(\C=C)N(C1=CC=C(c2cccc(-n3c4ccccc4c4ccccc43)c2)CC1)c1ccc(-c2cccc3ccccc23)cc1.

What is the InChIKey of N-[4-(3-carbazol-9-ylphenyl)cyclohexa-1,3-dien-1-yl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-naphthalen-1-ylaniline?

The InChIKey is KNSXNEGCIZGYJC-WMJGVATBSA-N. The full InChI is InChI=1S/C46H36N2/c1-3-13-37(4-2)47(39-30-26-35(27-31-39)42-21-12-15-34-14-5-6-18-41(34)42)38-28-24-33(25-29-38)36-16-11-17-40(32-36)48-45-22-9-7-19-43(45)44-20-8-10-23-46(44)48/h3-24,26-28,30-32H,1-2,25,29H2/b37-13+.

What are the key properties of N-[4-(3-carbazol-9-ylphenyl)cyclohexa-1,3-dien-1-yl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-naphthalen-1-ylaniline?

N-[4-(3-carbazol-9-ylphenyl)cyclohexa-1,3-dien-1-yl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-naphthalen-1-ylaniline has a molecular weight of 616.81 g/mol, XLogP of 12.43, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-carbazol-9-ylphenyl)cyclohexa-1,3-dien-1-yl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-naphthalen-1-ylaniline is sourced from PubChem (CID 170225174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).