9-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran

C46H28O — CID 146652375

About 9-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran

9-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran (PubChem CID 146652375) has the molecular formula C46H28O and a molecular weight of 596.73 g/mol. Its IUPAC name is 9-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran.

Molecular Properties

• Compound Name: 9-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
• PubChem CID: 146652375
• Molecular Formula: C46H28O
• Molecular Weight: 596.73 g/mol
• Exact Mass: 596.21
• IUPAC Name: 9-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
• SMILES: c1cc(-c2cccc3ccccc23)cc(-c2c3ccccc3c(-c3ccc4cc5oc6ccccc6c5cc4c3)c3ccccc23)c1
• InChI: InChI=1S/C46H28O/c1-2-15-35-29(11-1)12-10-21-36(35)31-13-9-14-32(25-31)45-38-17-3-5-19-40(38)46(41-20-6-4-18-39(41)45)33-24-23-30-28-44-42(27-34(30)26-33)37-16-7-8-22-43(37)47-44/h1-28H
• InChIKey: YJJVEJBPXYMJBA-UHFFFAOYSA-N
• XLogP: 13.20
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.73
LogP ≤ 5	13.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran?

The IUPAC name of 9-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran (CID 146652375) is 9-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran.

What is the SMILES notation for 9-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran?

The canonical SMILES for 9-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran is c1cc(-c2cccc3ccccc23)cc(-c2c3ccccc3c(-c3ccc4cc5oc6ccccc6c5cc4c3)c3ccccc23)c1.

What is the InChIKey of 9-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran?

The InChIKey is YJJVEJBPXYMJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28O/c1-2-15-35-29(11-1)12-10-21-36(35)31-13-9-14-32(25-31)45-38-17-3-5-19-40(38)46(41-20-6-4-18-39(41)45)33-24-23-30-28-44-42(27-34(30)26-33)37-16-7-8-22-43(37)47-44/h1-28H.

What are the key properties of 9-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran?

9-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran has a molecular weight of 596.73 g/mol, XLogP of 13.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 146652375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).