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

C46H28O — CID 90433768

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

9-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran (PubChem CID 90433768) has the molecular formula C46H28O and a molecular weight of 596.73 g/mol. Its IUPAC name is 9-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran.

Molecular Properties

• Compound Name: 9-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
• PubChem CID: 90433768
• Molecular Formula: C46H28O
• Molecular Weight: 596.73 g/mol
• Exact Mass: 596.21
• IUPAC Name: 9-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
• SMILES: c1cc(-c2ccc3ccccc3c2)cc(-c2c3ccccc3c(-c3ccc4c(c3)oc3c5ccccc5ccc43)c3ccccc23)c1
• InChI: InChI=1S/C46H28O/c1-2-12-31-26-33(21-20-29(31)10-1)32-13-9-14-34(27-32)44-38-16-5-7-18-40(38)45(41-19-8-6-17-39(41)44)35-23-24-37-42-25-22-30-11-3-4-15-36(30)46(42)47-43(37)28-35/h1-28H
• InChIKey: PGUZLRWOJGKJHK-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-2-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran?

The IUPAC name of 9-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran (CID 90433768) is 9-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran.

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

The canonical SMILES for 9-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran is c1cc(-c2ccc3ccccc3c2)cc(-c2c3ccccc3c(-c3ccc4c(c3)oc3c5ccccc5ccc43)c3ccccc23)c1.

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

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

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

9-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[1,2-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-2-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran is sourced from PubChem (CID 90433768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).