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

C58H37NO — CID 167331053

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

N-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-phenanthren-2-ylaniline (PubChem CID 167331053) has the molecular formula C58H37NO and a molecular weight of 763.94 g/mol. Its IUPAC name is N-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-phenanthren-2-ylaniline.

Molecular Properties

• Compound Name: N-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-phenanthren-2-ylaniline
• PubChem CID: 167331053
• Molecular Formula: C58H37NO
• Molecular Weight: 763.94 g/mol
• Exact Mass: 763.29
• IUPAC Name: N-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-phenanthren-2-ylaniline
• SMILES: c1ccc2cc(-c3ccc(N(c4ccc(-c5ccc6c(ccc7ccccc76)c5)cc4)c4ccc(-c5cccc6oc7c8ccccc8ccc7c56)cc4)cc3)ccc2c1
• InChI: InChI=1S/C58H37NO/c1-2-11-44-36-45(18-16-38(44)8-1)39-20-28-48(29-21-39)59(49-30-22-40(23-31-49)46-27-34-52-47(37-46)19-17-41-9-3-5-12-51(41)52)50-32-24-43(25-33-50)53-14-7-15-56-57(53)55-35-26-42-10-4-6-13-54(42)58(55)60-56/h1-37H
• InChIKey: HJQRTSBENXEVAC-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 N-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-phenanthren-2-ylaniline?

The IUPAC name of N-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-phenanthren-2-ylaniline (CID 167331053) is N-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-phenanthren-2-ylaniline.

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

The canonical SMILES for N-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-phenanthren-2-ylaniline is c1ccc2cc(-c3ccc(N(c4ccc(-c5ccc6c(ccc7ccccc76)c5)cc4)c4ccc(-c5cccc6oc7c8ccccc8ccc7c56)cc4)cc3)ccc2c1.

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

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

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

N-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-phenanthren-2-ylaniline 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 N-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-phenanthren-2-ylaniline is sourced from PubChem (CID 167331053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).