4-[4-[4-(3-carbazol-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]anilino]phenyl]aniline

C54H39N3 — CID 167211270

About 4-[4-[4-(3-carbazol-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]anilino]phenyl]aniline

4-[4-[4-(3-carbazol-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]anilino]phenyl]aniline (PubChem CID 167211270) has the molecular formula C54H39N3 and a molecular weight of 729.93 g/mol. Its IUPAC name is 4-[4-[4-(3-carbazol-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]anilino]phenyl]aniline.

Molecular Properties

• Compound Name: 4-[4-[4-(3-carbazol-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]anilino]phenyl]aniline
• PubChem CID: 167211270
• Molecular Formula: C54H39N3
• Molecular Weight: 729.93 g/mol
• Exact Mass: 729.31
• IUPAC Name: 4-[4-[4-(3-carbazol-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]anilino]phenyl]aniline
• SMILES: Nc1ccc(-c2ccc(N(c3ccc(-c4cccc(-c5ccccc5)c4)cc3)c3ccc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)cc3)cc2)cc1
• InChI: InChI=1S/C54H39N3/c55-46-28-20-39(21-29-46)40-22-30-47(31-23-40)56(48-32-24-41(25-33-48)44-13-8-12-43(36-44)38-10-2-1-3-11-38)49-34-26-42(27-35-49)45-14-9-15-50(37-45)57-53-18-6-4-16-51(53)52-17-5-7-19-54(52)57/h1-37H,55H2
• InChIKey: JIZDWAOAIYEBDS-UHFFFAOYSA-N
• XLogP: 14.50
• TPSA: 34.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.93
LogP ≤ 5	14.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(3-carbazol-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]anilino]phenyl]aniline?

The IUPAC name of 4-[4-[4-(3-carbazol-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]anilino]phenyl]aniline (CID 167211270) is 4-[4-[4-(3-carbazol-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]anilino]phenyl]aniline.

What is the SMILES notation for 4-[4-[4-(3-carbazol-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]anilino]phenyl]aniline?

The canonical SMILES for 4-[4-[4-(3-carbazol-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]anilino]phenyl]aniline is Nc1ccc(-c2ccc(N(c3ccc(-c4cccc(-c5ccccc5)c4)cc3)c3ccc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)cc3)cc2)cc1.

What is the InChIKey of 4-[4-[4-(3-carbazol-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]anilino]phenyl]aniline?

The InChIKey is JIZDWAOAIYEBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H39N3/c55-46-28-20-39(21-29-46)40-22-30-47(31-23-40)56(48-32-24-41(25-33-48)44-13-8-12-43(36-44)38-10-2-1-3-11-38)49-34-26-42(27-35-49)45-14-9-15-50(37-45)57-53-18-6-4-16-51(53)52-17-5-7-19-54(52)57/h1-37H,55H2.

What are the key properties of 4-[4-[4-(3-carbazol-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]anilino]phenyl]aniline?

4-[4-[4-(3-carbazol-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]anilino]phenyl]aniline has a molecular weight of 729.93 g/mol, XLogP of 14.50, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(3-carbazol-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]anilino]phenyl]aniline is sourced from PubChem (CID 167211270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).