N-(3-benzo[c]phenanthren-5-ylphenyl)-2-naphthalen-2-yl-N-(4-phenylphenyl)aniline

C52H35N — CID 167183480

About N-(3-benzo[c]phenanthren-5-ylphenyl)-2-naphthalen-2-yl-N-(4-phenylphenyl)aniline

N-(3-benzo[c]phenanthren-5-ylphenyl)-2-naphthalen-2-yl-N-(4-phenylphenyl)aniline (PubChem CID 167183480) has the molecular formula C52H35N and a molecular weight of 673.86 g/mol. Its IUPAC name is N-(3-benzo[c]phenanthren-5-ylphenyl)-2-naphthalen-2-yl-N-(4-phenylphenyl)aniline.

Molecular Properties

• Compound Name: N-(3-benzo[c]phenanthren-5-ylphenyl)-2-naphthalen-2-yl-N-(4-phenylphenyl)aniline
• PubChem CID: 167183480
• Molecular Formula: C52H35N
• Molecular Weight: 673.86 g/mol
• Exact Mass: 673.28
• IUPAC Name: N-(3-benzo[c]phenanthren-5-ylphenyl)-2-naphthalen-2-yl-N-(4-phenylphenyl)aniline
• SMILES: c1ccc(-c2ccc(N(c3cccc(-c4cc5ccc6ccccc6c5c5ccccc45)c3)c3ccccc3-c3ccc4ccccc4c3)cc2)cc1
• InChI: InChI=1S/C52H35N/c1-2-13-36(14-3-1)38-29-31-44(32-30-38)53(51-24-11-10-20-46(51)42-27-25-37-15-4-5-17-40(37)33-42)45-19-12-18-41(34-45)50-35-43-28-26-39-16-6-7-21-47(39)52(43)49-23-9-8-22-48(49)50/h1-35H
• InChIKey: GUHDOSGDPAJSTK-UHFFFAOYSA-N
• XLogP: 14.77
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.86
LogP ≤ 5	14.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-benzo[c]phenanthren-5-ylphenyl)-2-naphthalen-2-yl-N-(4-phenylphenyl)aniline?

The IUPAC name of N-(3-benzo[c]phenanthren-5-ylphenyl)-2-naphthalen-2-yl-N-(4-phenylphenyl)aniline (CID 167183480) is N-(3-benzo[c]phenanthren-5-ylphenyl)-2-naphthalen-2-yl-N-(4-phenylphenyl)aniline.

What is the SMILES notation for N-(3-benzo[c]phenanthren-5-ylphenyl)-2-naphthalen-2-yl-N-(4-phenylphenyl)aniline?

The canonical SMILES for N-(3-benzo[c]phenanthren-5-ylphenyl)-2-naphthalen-2-yl-N-(4-phenylphenyl)aniline is c1ccc(-c2ccc(N(c3cccc(-c4cc5ccc6ccccc6c5c5ccccc45)c3)c3ccccc3-c3ccc4ccccc4c3)cc2)cc1.

What is the InChIKey of N-(3-benzo[c]phenanthren-5-ylphenyl)-2-naphthalen-2-yl-N-(4-phenylphenyl)aniline?

The InChIKey is GUHDOSGDPAJSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H35N/c1-2-13-36(14-3-1)38-29-31-44(32-30-38)53(51-24-11-10-20-46(51)42-27-25-37-15-4-5-17-40(37)33-42)45-19-12-18-41(34-45)50-35-43-28-26-39-16-6-7-21-47(39)52(43)49-23-9-8-22-48(49)50/h1-35H.

What are the key properties of N-(3-benzo[c]phenanthren-5-ylphenyl)-2-naphthalen-2-yl-N-(4-phenylphenyl)aniline?

N-(3-benzo[c]phenanthren-5-ylphenyl)-2-naphthalen-2-yl-N-(4-phenylphenyl)aniline has a molecular weight of 673.86 g/mol, XLogP of 14.77, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-benzo[c]phenanthren-5-ylphenyl)-2-naphthalen-2-yl-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 167183480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).