4-phenanthren-3-yl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-N-[4-(2-phenylphenyl)phenyl]aniline

C66H44N2 — CID 168782134

About 4-phenanthren-3-yl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-N-[4-(2-phenylphenyl)phenyl]aniline

4-phenanthren-3-yl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-N-[4-(2-phenylphenyl)phenyl]aniline (PubChem CID 168782134) has the molecular formula C66H44N2 and a molecular weight of 865.09 g/mol. Its IUPAC name is 4-phenanthren-3-yl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-N-[4-(2-phenylphenyl)phenyl]aniline.

Molecular Properties

• Compound Name: 4-phenanthren-3-yl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-N-[4-(2-phenylphenyl)phenyl]aniline
• PubChem CID: 168782134
• Molecular Formula: C66H44N2
• Molecular Weight: 865.09 g/mol
• Exact Mass: 864.35
• IUPAC Name: 4-phenanthren-3-yl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-N-[4-(2-phenylphenyl)phenyl]aniline
• SMILES: c1ccc(-c2ccccc2-c2ccc(N(c3ccc(-c4ccc5ccc6ccccc6c5c4)cc3)c3ccc(-c4ccc5c6ccc7ccccc7c6n(-c6ccccc6)c5c4)cc3)cc2)cc1
• InChI: InChI=1S/C66H44N2/c1-3-13-47(14-4-1)58-19-11-12-20-59(58)50-31-39-57(40-32-50)67(55-35-27-45(28-36-55)52-26-25-51-24-23-48-15-7-9-21-60(48)64(51)43-52)56-37-29-46(30-38-56)53-34-41-62-63-42-33-49-16-8-10-22-61(49)66(63)68(65(62)44-53)54-17-5-2-6-18-54/h1-44H
• InChIKey: XLPRVQNVAPHEQD-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-phenanthren-3-yl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-N-[4-(2-phenylphenyl)phenyl]aniline?

The IUPAC name of 4-phenanthren-3-yl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-N-[4-(2-phenylphenyl)phenyl]aniline (CID 168782134) is 4-phenanthren-3-yl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-N-[4-(2-phenylphenyl)phenyl]aniline.

What is the SMILES notation for 4-phenanthren-3-yl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-N-[4-(2-phenylphenyl)phenyl]aniline?

The canonical SMILES for 4-phenanthren-3-yl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-N-[4-(2-phenylphenyl)phenyl]aniline is c1ccc(-c2ccccc2-c2ccc(N(c3ccc(-c4ccc5ccc6ccccc6c5c4)cc3)c3ccc(-c4ccc5c6ccc7ccccc7c6n(-c6ccccc6)c5c4)cc3)cc2)cc1.

What is the InChIKey of 4-phenanthren-3-yl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-N-[4-(2-phenylphenyl)phenyl]aniline?

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

What are the key properties of 4-phenanthren-3-yl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-N-[4-(2-phenylphenyl)phenyl]aniline?

4-phenanthren-3-yl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-N-[4-(2-phenylphenyl)phenyl]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-phenanthren-3-yl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-N-[4-(2-phenylphenyl)phenyl]aniline is sourced from PubChem (CID 168782134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).