N-(4-phenanthren-2-ylphenyl)-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzothiophen-3-amine

C58H37NS — CID 167234946

About N-(4-phenanthren-2-ylphenyl)-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzothiophen-3-amine

N-(4-phenanthren-2-ylphenyl)-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzothiophen-3-amine (PubChem CID 167234946) has the molecular formula C58H37NS and a molecular weight of 780.01 g/mol. Its IUPAC name is N-(4-phenanthren-2-ylphenyl)-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzothiophen-3-amine.

Molecular Properties

• Compound Name: N-(4-phenanthren-2-ylphenyl)-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzothiophen-3-amine
• PubChem CID: 167234946
• Molecular Formula: C58H37NS
• Molecular Weight: 780.01 g/mol
• Exact Mass: 779.26
• IUPAC Name: N-(4-phenanthren-2-ylphenyl)-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzothiophen-3-amine
• SMILES: c1ccc(-c2ccc(-c3cc4ccccc4c4ccccc34)cc2N(c2ccc(-c3ccc4c(ccc5ccccc54)c3)cc2)c2ccc3c(c2)sc2ccccc23)cc1
• InChI: InChI=1S/C58H37NS/c1-2-12-39(13-3-1)50-32-27-44(55-35-42-15-5-7-17-48(42)51-18-8-9-19-52(51)55)36-56(50)59(46-30-33-54-53-20-10-11-21-57(53)60-58(54)37-46)45-28-24-38(25-29-45)41-26-31-49-43(34-41)23-22-40-14-4-6-16-47(40)49/h1-37H
• InChIKey: QTESCJHSRYGKDF-UHFFFAOYSA-N
• XLogP: 17.14
• TPSA: 3.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.01
LogP ≤ 5	17.14
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-phenanthren-2-ylphenyl)-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzothiophen-3-amine?

The IUPAC name of N-(4-phenanthren-2-ylphenyl)-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzothiophen-3-amine (CID 167234946) is N-(4-phenanthren-2-ylphenyl)-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzothiophen-3-amine.

What is the SMILES notation for N-(4-phenanthren-2-ylphenyl)-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzothiophen-3-amine?

The canonical SMILES for N-(4-phenanthren-2-ylphenyl)-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzothiophen-3-amine is c1ccc(-c2ccc(-c3cc4ccccc4c4ccccc34)cc2N(c2ccc(-c3ccc4c(ccc5ccccc54)c3)cc2)c2ccc3c(c2)sc2ccccc23)cc1.

What is the InChIKey of N-(4-phenanthren-2-ylphenyl)-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzothiophen-3-amine?

The InChIKey is QTESCJHSRYGKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H37NS/c1-2-12-39(13-3-1)50-32-27-44(55-35-42-15-5-7-17-48(42)51-18-8-9-19-52(51)55)36-56(50)59(46-30-33-54-53-20-10-11-21-57(53)60-58(54)37-46)45-28-24-38(25-29-45)41-26-31-49-43(34-41)23-22-40-14-4-6-16-47(40)49/h1-37H.

What are the key properties of N-(4-phenanthren-2-ylphenyl)-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzothiophen-3-amine?

N-(4-phenanthren-2-ylphenyl)-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzothiophen-3-amine has a molecular weight of 780.01 g/mol, XLogP of 17.14, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-phenanthren-2-ylphenyl)-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzothiophen-3-amine is sourced from PubChem (CID 167234946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).