N-(4-dibenzofuran-4-ylphenyl)-2-naphtho[1,2-b][1]benzofuran-7-yl-N-(4-phenanthren-9-ylphenyl)aniline

C60H37NO2 — CID 166939315

About N-(4-dibenzofuran-4-ylphenyl)-2-naphtho[1,2-b][1]benzofuran-7-yl-N-(4-phenanthren-9-ylphenyl)aniline

N-(4-dibenzofuran-4-ylphenyl)-2-naphtho[1,2-b][1]benzofuran-7-yl-N-(4-phenanthren-9-ylphenyl)aniline (PubChem CID 166939315) has the molecular formula C60H37NO2 and a molecular weight of 803.96 g/mol. Its IUPAC name is N-(4-dibenzofuran-4-ylphenyl)-2-naphtho[1,2-b][1]benzofuran-7-yl-N-(4-phenanthren-9-ylphenyl)aniline.

Molecular Properties

• Compound Name: N-(4-dibenzofuran-4-ylphenyl)-2-naphtho[1,2-b][1]benzofuran-7-yl-N-(4-phenanthren-9-ylphenyl)aniline
• PubChem CID: 166939315
• Molecular Formula: C60H37NO2
• Molecular Weight: 803.96 g/mol
• Exact Mass: 803.28
• IUPAC Name: N-(4-dibenzofuran-4-ylphenyl)-2-naphtho[1,2-b][1]benzofuran-7-yl-N-(4-phenanthren-9-ylphenyl)aniline
• SMILES: c1ccc(N(c2ccc(-c3cc4ccccc4c4ccccc34)cc2)c2ccc(-c3cccc4c3oc3ccccc34)cc2)c(-c2cccc3oc4c5ccccc5ccc4c23)c1
• InChI: InChI=1S/C60H37NO2/c1-4-16-45-38(13-1)31-36-53-58-51(22-12-26-57(58)63-60(45)53)49-19-7-9-24-55(49)61(42-32-27-39(28-33-42)46-21-11-23-52-50-20-8-10-25-56(50)62-59(46)52)43-34-29-40(30-35-43)54-37-41-14-2-3-15-44(41)47-17-5-6-18-48(47)54/h1-37H
• InChIKey: IAKSFDMMYJCBFD-UHFFFAOYSA-N
• XLogP: 17.42
• TPSA: 29.52 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.96
LogP ≤ 5	17.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-dibenzofuran-4-ylphenyl)-2-naphtho[1,2-b][1]benzofuran-7-yl-N-(4-phenanthren-9-ylphenyl)aniline?

The IUPAC name of N-(4-dibenzofuran-4-ylphenyl)-2-naphtho[1,2-b][1]benzofuran-7-yl-N-(4-phenanthren-9-ylphenyl)aniline (CID 166939315) is N-(4-dibenzofuran-4-ylphenyl)-2-naphtho[1,2-b][1]benzofuran-7-yl-N-(4-phenanthren-9-ylphenyl)aniline.

What is the SMILES notation for N-(4-dibenzofuran-4-ylphenyl)-2-naphtho[1,2-b][1]benzofuran-7-yl-N-(4-phenanthren-9-ylphenyl)aniline?

The canonical SMILES for N-(4-dibenzofuran-4-ylphenyl)-2-naphtho[1,2-b][1]benzofuran-7-yl-N-(4-phenanthren-9-ylphenyl)aniline is c1ccc(N(c2ccc(-c3cc4ccccc4c4ccccc34)cc2)c2ccc(-c3cccc4c3oc3ccccc34)cc2)c(-c2cccc3oc4c5ccccc5ccc4c23)c1.

What is the InChIKey of N-(4-dibenzofuran-4-ylphenyl)-2-naphtho[1,2-b][1]benzofuran-7-yl-N-(4-phenanthren-9-ylphenyl)aniline?

The InChIKey is IAKSFDMMYJCBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H37NO2/c1-4-16-45-38(13-1)31-36-53-58-51(22-12-26-57(58)63-60(45)53)49-19-7-9-24-55(49)61(42-32-27-39(28-33-42)46-21-11-23-52-50-20-8-10-25-56(50)62-59(46)52)43-34-29-40(30-35-43)54-37-41-14-2-3-15-44(41)47-17-5-6-18-48(47)54/h1-37H.

What are the key properties of N-(4-dibenzofuran-4-ylphenyl)-2-naphtho[1,2-b][1]benzofuran-7-yl-N-(4-phenanthren-9-ylphenyl)aniline?

N-(4-dibenzofuran-4-ylphenyl)-2-naphtho[1,2-b][1]benzofuran-7-yl-N-(4-phenanthren-9-ylphenyl)aniline has a molecular weight of 803.96 g/mol, XLogP of 17.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-dibenzofuran-4-ylphenyl)-2-naphtho[1,2-b][1]benzofuran-7-yl-N-(4-phenanthren-9-ylphenyl)aniline is sourced from PubChem (CID 166939315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).