N-(2-naphtho[1,2-b][1]benzofuran-10-ylphenyl)-N-(4-phenanthren-1-ylphenyl)-2-(4-phenylphenyl)aniline

C60H39NO — CID 174274854

About N-(2-naphtho[1,2-b][1]benzofuran-10-ylphenyl)-N-(4-phenanthren-1-ylphenyl)-2-(4-phenylphenyl)aniline

N-(2-naphtho[1,2-b][1]benzofuran-10-ylphenyl)-N-(4-phenanthren-1-ylphenyl)-2-(4-phenylphenyl)aniline (PubChem CID 174274854) has the molecular formula C60H39NO and a molecular weight of 789.98 g/mol. Its IUPAC name is N-(2-naphtho[1,2-b][1]benzofuran-10-ylphenyl)-N-(4-phenanthren-1-ylphenyl)-2-(4-phenylphenyl)aniline.

Molecular Properties

• Compound Name: N-(2-naphtho[1,2-b][1]benzofuran-10-ylphenyl)-N-(4-phenanthren-1-ylphenyl)-2-(4-phenylphenyl)aniline
• PubChem CID: 174274854
• Molecular Formula: C60H39NO
• Molecular Weight: 789.98 g/mol
• Exact Mass: 789.30
• IUPAC Name: N-(2-naphtho[1,2-b][1]benzofuran-10-ylphenyl)-N-(4-phenanthren-1-ylphenyl)-2-(4-phenylphenyl)aniline
• SMILES: c1ccc(-c2ccc(-c3ccccc3N(c3ccc(-c4cccc5c4ccc4ccccc45)cc3)c3ccccc3-c3cccc4c3oc3c5ccccc5ccc43)cc2)cc1
• InChI: InChI=1S/C60H39NO/c1-2-14-40(15-3-1)41-28-30-45(31-29-41)49-19-8-10-26-57(49)61(46-36-32-44(33-37-46)48-22-12-23-51-47-18-6-4-16-42(47)34-38-52(48)51)58-27-11-9-21-53(58)54-24-13-25-55-56-39-35-43-17-5-7-20-50(43)59(56)62-60(54)55/h1-39H
• InChIKey: MUSQYHSFVHBHNV-UHFFFAOYSA-N
• XLogP: 17.18
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.98
LogP ≤ 5	17.18
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-(2-naphtho[1,2-b][1]benzofuran-10-ylphenyl)-N-(4-phenanthren-1-ylphenyl)-2-(4-phenylphenyl)aniline?

The IUPAC name of N-(2-naphtho[1,2-b][1]benzofuran-10-ylphenyl)-N-(4-phenanthren-1-ylphenyl)-2-(4-phenylphenyl)aniline (CID 174274854) is N-(2-naphtho[1,2-b][1]benzofuran-10-ylphenyl)-N-(4-phenanthren-1-ylphenyl)-2-(4-phenylphenyl)aniline.

What is the SMILES notation for N-(2-naphtho[1,2-b][1]benzofuran-10-ylphenyl)-N-(4-phenanthren-1-ylphenyl)-2-(4-phenylphenyl)aniline?

The canonical SMILES for N-(2-naphtho[1,2-b][1]benzofuran-10-ylphenyl)-N-(4-phenanthren-1-ylphenyl)-2-(4-phenylphenyl)aniline is c1ccc(-c2ccc(-c3ccccc3N(c3ccc(-c4cccc5c4ccc4ccccc45)cc3)c3ccccc3-c3cccc4c3oc3c5ccccc5ccc43)cc2)cc1.

What is the InChIKey of N-(2-naphtho[1,2-b][1]benzofuran-10-ylphenyl)-N-(4-phenanthren-1-ylphenyl)-2-(4-phenylphenyl)aniline?

The InChIKey is MUSQYHSFVHBHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H39NO/c1-2-14-40(15-3-1)41-28-30-45(31-29-41)49-19-8-10-26-57(49)61(46-36-32-44(33-37-46)48-22-12-23-51-47-18-6-4-16-42(47)34-38-52(48)51)58-27-11-9-21-53(58)54-24-13-25-55-56-39-35-43-17-5-7-20-50(43)59(56)62-60(54)55/h1-39H.

What are the key properties of N-(2-naphtho[1,2-b][1]benzofuran-10-ylphenyl)-N-(4-phenanthren-1-ylphenyl)-2-(4-phenylphenyl)aniline?

N-(2-naphtho[1,2-b][1]benzofuran-10-ylphenyl)-N-(4-phenanthren-1-ylphenyl)-2-(4-phenylphenyl)aniline has a molecular weight of 789.98 g/mol, XLogP of 17.18, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-naphtho[1,2-b][1]benzofuran-10-ylphenyl)-N-(4-phenanthren-1-ylphenyl)-2-(4-phenylphenyl)aniline is sourced from PubChem (CID 174274854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).