2-naphthalen-1-yl-N-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(4-phenanthren-1-ylphenyl)aniline

C58H37NO — CID 167330222

About 2-naphthalen-1-yl-N-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(4-phenanthren-1-ylphenyl)aniline

2-naphthalen-1-yl-N-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(4-phenanthren-1-ylphenyl)aniline (PubChem CID 167330222) has the molecular formula C58H37NO and a molecular weight of 763.94 g/mol. Its IUPAC name is 2-naphthalen-1-yl-N-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(4-phenanthren-1-ylphenyl)aniline.

Molecular Properties

• Compound Name: 2-naphthalen-1-yl-N-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(4-phenanthren-1-ylphenyl)aniline
• PubChem CID: 167330222
• Molecular Formula: C58H37NO
• Molecular Weight: 763.94 g/mol
• Exact Mass: 763.29
• IUPAC Name: 2-naphthalen-1-yl-N-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(4-phenanthren-1-ylphenyl)aniline
• SMILES: c1cc(-c2cccc3oc4c5ccccc5ccc4c23)cc(N(c2ccc(-c3cccc4c3ccc3ccccc34)cc2)c2ccccc2-c2cccc3ccccc23)c1
• InChI: InChI=1S/C58H37NO/c1-4-19-45-38(13-1)16-10-25-51(45)53-22-7-8-27-55(53)59(43-33-29-41(30-34-43)47-23-11-26-50-46-20-5-2-14-39(46)31-35-52(47)50)44-18-9-17-42(37-44)48-24-12-28-56-57(48)54-36-32-40-15-3-6-21-49(40)58(54)60-56/h1-37H
• InChIKey: DYNATYJQKDWXGC-UHFFFAOYSA-N
• XLogP: 16.67
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.94
LogP ≤ 5	16.67
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 2-naphthalen-1-yl-N-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(4-phenanthren-1-ylphenyl)aniline?

The IUPAC name of 2-naphthalen-1-yl-N-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(4-phenanthren-1-ylphenyl)aniline (CID 167330222) is 2-naphthalen-1-yl-N-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(4-phenanthren-1-ylphenyl)aniline.

What is the SMILES notation for 2-naphthalen-1-yl-N-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(4-phenanthren-1-ylphenyl)aniline?

The canonical SMILES for 2-naphthalen-1-yl-N-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(4-phenanthren-1-ylphenyl)aniline is c1cc(-c2cccc3oc4c5ccccc5ccc4c23)cc(N(c2ccc(-c3cccc4c3ccc3ccccc34)cc2)c2ccccc2-c2cccc3ccccc23)c1.

What is the InChIKey of 2-naphthalen-1-yl-N-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(4-phenanthren-1-ylphenyl)aniline?

The InChIKey is DYNATYJQKDWXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H37NO/c1-4-19-45-38(13-1)16-10-25-51(45)53-22-7-8-27-55(53)59(43-33-29-41(30-34-43)47-23-11-26-50-46-20-5-2-14-39(46)31-35-52(47)50)44-18-9-17-42(37-44)48-24-12-28-56-57(48)54-36-32-40-15-3-6-21-49(40)58(54)60-56/h1-37H.

What are the key properties of 2-naphthalen-1-yl-N-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(4-phenanthren-1-ylphenyl)aniline?

2-naphthalen-1-yl-N-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(4-phenanthren-1-ylphenyl)aniline has a molecular weight of 763.94 g/mol, XLogP of 16.67, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-naphthalen-1-yl-N-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(4-phenanthren-1-ylphenyl)aniline is sourced from PubChem (CID 167330222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).