N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine

C52H33NO — CID 167277337

About N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine

N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine (PubChem CID 167277337) has the molecular formula C52H33NO and a molecular weight of 687.84 g/mol. Its IUPAC name is N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine.

Molecular Properties

• Compound Name: N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
• PubChem CID: 167277337
• Molecular Formula: C52H33NO
• Molecular Weight: 687.84 g/mol
• Exact Mass: 687.26
• IUPAC Name: N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
• SMILES: c1ccc2c(-c3ccc(N(c4ccc(-c5cc6ccccc6c6ccccc56)cc4)c4cccc5oc6c7ccccc7ccc6c45)cc3)cccc2c1
• InChI: InChI=1S/C52H33NO/c1-4-15-41-34(11-1)14-9-20-42(41)36-23-28-39(29-24-36)53(49-21-10-22-50-51(49)47-32-27-35-12-2-6-17-44(35)52(47)54-50)40-30-25-37(26-31-40)48-33-38-13-3-5-16-43(38)45-18-7-8-19-46(45)48/h1-33H
• InChIKey: VLHZGQVVRJLOOZ-UHFFFAOYSA-N
• XLogP: 15.00
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.84
LogP ≤ 5	15.00
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-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine?

The IUPAC name of N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine (CID 167277337) is N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine.

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

The canonical SMILES for N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine is c1ccc2c(-c3ccc(N(c4ccc(-c5cc6ccccc6c6ccccc56)cc4)c4cccc5oc6c7ccccc7ccc6c45)cc3)cccc2c1.

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

The InChIKey is VLHZGQVVRJLOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33NO/c1-4-15-41-34(11-1)14-9-20-42(41)36-23-28-39(29-24-36)53(49-21-10-22-50-51(49)47-32-27-35-12-2-6-17-44(35)52(47)54-50)40-30-25-37(26-31-40)48-33-38-13-3-5-16-43(38)45-18-7-8-19-46(45)48/h1-33H.

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

N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine has a molecular weight of 687.84 g/mol, XLogP of 15.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine is sourced from PubChem (CID 167277337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).