4-[3-(2-carbazol-9-ylphenyl)phenyl]-N-(4-naphthalen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)aniline

C66H44N2 — CID 167322341

About 4-[3-(2-carbazol-9-ylphenyl)phenyl]-N-(4-naphthalen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)aniline

4-[3-(2-carbazol-9-ylphenyl)phenyl]-N-(4-naphthalen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)aniline (PubChem CID 167322341) has the molecular formula C66H44N2 and a molecular weight of 865.09 g/mol. Its IUPAC name is 4-[3-(2-carbazol-9-ylphenyl)phenyl]-N-(4-naphthalen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)aniline.

Molecular Properties

• Compound Name: 4-[3-(2-carbazol-9-ylphenyl)phenyl]-N-(4-naphthalen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)aniline
• PubChem CID: 167322341
• Molecular Formula: C66H44N2
• Molecular Weight: 865.09 g/mol
• Exact Mass: 864.35
• IUPAC Name: 4-[3-(2-carbazol-9-ylphenyl)phenyl]-N-(4-naphthalen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)aniline
• SMILES: c1cc(-c2ccc(N(c3ccc(-c4ccc5ccccc5c4)cc3)c3ccc(-c4cc5ccccc5c5ccccc45)cc3)cc2)cc(-c2ccccc2-n2c3ccccc3c3ccccc32)c1
• InChI: InChI=1S/C66H44N2/c1-2-15-49-42-51(29-28-45(49)14-1)47-32-38-55(39-33-47)67(56-40-34-48(35-41-56)63-44-53-16-3-4-19-57(53)59-21-5-6-22-60(59)63)54-36-30-46(31-37-54)50-17-13-18-52(43-50)58-20-7-10-25-64(58)68-65-26-11-8-23-61(65)62-24-9-12-27-66(62)68/h1-44H
• InChIKey: UHYRGBMRCXBZHO-UHFFFAOYSA-N
• XLogP: 18.38
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.09
LogP ≤ 5	18.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-carbazol-9-ylphenyl)phenyl]-N-(4-naphthalen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)aniline?

The IUPAC name of 4-[3-(2-carbazol-9-ylphenyl)phenyl]-N-(4-naphthalen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)aniline (CID 167322341) is 4-[3-(2-carbazol-9-ylphenyl)phenyl]-N-(4-naphthalen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)aniline.

What is the SMILES notation for 4-[3-(2-carbazol-9-ylphenyl)phenyl]-N-(4-naphthalen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)aniline?

The canonical SMILES for 4-[3-(2-carbazol-9-ylphenyl)phenyl]-N-(4-naphthalen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)aniline is c1cc(-c2ccc(N(c3ccc(-c4ccc5ccccc5c4)cc3)c3ccc(-c4cc5ccccc5c5ccccc45)cc3)cc2)cc(-c2ccccc2-n2c3ccccc3c3ccccc32)c1.

What is the InChIKey of 4-[3-(2-carbazol-9-ylphenyl)phenyl]-N-(4-naphthalen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)aniline?

The InChIKey is UHYRGBMRCXBZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H44N2/c1-2-15-49-42-51(29-28-45(49)14-1)47-32-38-55(39-33-47)67(56-40-34-48(35-41-56)63-44-53-16-3-4-19-57(53)59-21-5-6-22-60(59)63)54-36-30-46(31-37-54)50-17-13-18-52(43-50)58-20-7-10-25-64(58)68-65-26-11-8-23-61(65)62-24-9-12-27-66(62)68/h1-44H.

What are the key properties of 4-[3-(2-carbazol-9-ylphenyl)phenyl]-N-(4-naphthalen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)aniline?

4-[3-(2-carbazol-9-ylphenyl)phenyl]-N-(4-naphthalen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)aniline has a molecular weight of 865.09 g/mol, XLogP of 18.38, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(2-carbazol-9-ylphenyl)phenyl]-N-(4-naphthalen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)aniline is sourced from PubChem (CID 167322341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).