8-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran

C46H28O — CID 90433616

About 8-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran

8-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran (PubChem CID 90433616) has the molecular formula C46H28O and a molecular weight of 596.73 g/mol. Its IUPAC name is 8-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran.

Molecular Properties

• Compound Name: 8-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
• PubChem CID: 90433616
• Molecular Formula: C46H28O
• Molecular Weight: 596.73 g/mol
• Exact Mass: 596.21
• IUPAC Name: 8-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
• SMILES: c1cc(-c2cccc3ccccc23)cc(-c2c3ccccc3c(-c3ccc4oc5c6ccccc6ccc5c4c3)c3ccccc23)c1
• InChI: InChI=1S/C46H28O/c1-3-16-34-29(11-1)13-10-22-35(34)31-14-9-15-32(27-31)44-37-18-5-7-20-39(37)45(40-21-8-6-19-38(40)44)33-24-26-43-42(28-33)41-25-23-30-12-2-4-17-36(30)46(41)47-43/h1-28H
• InChIKey: PUQCSLUGGYLVGI-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 8-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran?

The IUPAC name of 8-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran (CID 90433616) is 8-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran.

What is the SMILES notation for 8-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran?

The canonical SMILES for 8-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran is c1cc(-c2cccc3ccccc23)cc(-c2c3ccccc3c(-c3ccc4oc5c6ccccc6ccc5c4c3)c3ccccc23)c1.

What is the InChIKey of 8-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran?

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

What are the key properties of 8-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran?

8-[10-(3-naphthalen-1-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 8-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran is sourced from PubChem (CID 90433616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).