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

C56H37NS — CID 137392432

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

N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-4-(4-phenylphenyl)aniline (PubChem CID 137392432) 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)-4-(4-phenylphenyl)aniline.

Molecular Properties

• Compound Name: N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-4-(4-phenylphenyl)aniline
• PubChem CID: 137392432
• 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)-4-(4-phenylphenyl)aniline
• SMILES: c1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5ccc6c(ccc7ccccc76)c5)cc4)c4ccc(-c5cccc6c5sc5ccccc56)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C56H37NS/c1-2-9-38(10-3-1)39-17-19-40(20-18-39)41-23-30-47(31-24-41)57(49-34-27-44(28-35-49)52-14-8-15-54-53-13-6-7-16-55(53)58-56(52)54)48-32-25-42(26-33-48)45-29-36-51-46(37-45)22-21-43-11-4-5-12-50(43)51/h1-37H
• InChIKey: IKQRGPNMBVJVPZ-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)-4-(4-phenylphenyl)aniline?

The IUPAC name of N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-4-(4-phenylphenyl)aniline (CID 137392432) is N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-4-(4-phenylphenyl)aniline.

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

The canonical SMILES for N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-4-(4-phenylphenyl)aniline is c1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5ccc6c(ccc7ccccc76)c5)cc4)c4ccc(-c5cccc6c5sc5ccccc56)cc4)cc3)cc2)cc1.

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

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

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

N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-4-(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)-4-(4-phenylphenyl)aniline is sourced from PubChem (CID 137392432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).