N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-(4-phenylphenyl)aniline

C56H37NS — CID 137392484

About N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-(4-phenylphenyl)aniline

N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-(4-phenylphenyl)aniline (PubChem CID 137392484) has the molecular formula C56H37NS and a molecular weight of 755.99 g/mol. Its IUPAC name is N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-(4-phenylphenyl)aniline.

Molecular Properties

• Compound Name: N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-(4-phenylphenyl)aniline
• PubChem CID: 137392484
• Molecular Formula: C56H37NS
• Molecular Weight: 755.99 g/mol
• Exact Mass: 755.26
• IUPAC Name: N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-(4-phenylphenyl)aniline
• SMILES: c1ccc(-c2ccc(-c3cccc(N(c4ccc(-c5ccc6c(ccc7ccccc76)c5)cc4)c4ccc(-c5cccc6c5sc5ccccc56)cc4)c3)cc2)cc1
• InChI: InChI=1S/C56H37NS/c1-2-10-38(11-3-1)39-20-22-40(23-21-39)44-13-8-14-49(37-44)57(48-33-28-43(29-34-48)52-17-9-18-54-53-16-6-7-19-55(53)58-56(52)54)47-31-26-41(27-32-47)45-30-35-51-46(36-45)25-24-42-12-4-5-15-50(42)51/h1-37H
• InChIKey: FMHGMHYCMPRTIA-UHFFFAOYSA-N
• XLogP: 16.50
• TPSA: 3.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.99
LogP ≤ 5	16.50
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 N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-(4-phenylphenyl)aniline?

The IUPAC name of N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-(4-phenylphenyl)aniline (CID 137392484) is N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-(4-phenylphenyl)aniline.

What is the SMILES notation for N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-(4-phenylphenyl)aniline?

The canonical SMILES for N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-(4-phenylphenyl)aniline is c1ccc(-c2ccc(-c3cccc(N(c4ccc(-c5ccc6c(ccc7ccccc76)c5)cc4)c4ccc(-c5cccc6c5sc5ccccc56)cc4)c3)cc2)cc1.

What is the InChIKey of N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-(4-phenylphenyl)aniline?

The InChIKey is FMHGMHYCMPRTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H37NS/c1-2-10-38(11-3-1)39-20-22-40(23-21-39)44-13-8-14-49(37-44)57(48-33-28-43(29-34-48)52-17-9-18-54-53-16-6-7-19-55(53)58-56(52)54)47-31-26-41(27-32-47)45-30-35-51-46(36-45)25-24-42-12-4-5-15-50(42)51/h1-37H.

What are the key properties of N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-(4-phenylphenyl)aniline?

N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-(4-phenylphenyl)aniline has a molecular weight of 755.99 g/mol, XLogP of 16.50, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-(4-phenylphenyl)aniline is sourced from PubChem (CID 137392484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).