11-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzofuran

C46H28O — CID 155201324

About 11-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzofuran

11-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzofuran (PubChem CID 155201324) has the molecular formula C46H28O and a molecular weight of 596.73 g/mol. Its IUPAC name is 11-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzofuran.

Molecular Properties

• Compound Name: 11-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzofuran
• PubChem CID: 155201324
• Molecular Formula: C46H28O
• Molecular Weight: 596.73 g/mol
• Exact Mass: 596.21
• IUPAC Name: 11-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzofuran
• SMILES: c1cc(-c2c3ccccc3c(-c3cccc4ccccc34)c3ccccc23)cc(-c2cccc3oc4ccc5ccccc5c4c23)c1
• InChI: InChI=1S/C46H28O/c1-3-17-33-29(12-1)14-10-24-36(33)44-39-21-7-5-19-37(39)43(38-20-6-8-22-40(38)44)32-16-9-15-31(28-32)35-23-11-25-41-46(35)45-34-18-4-2-13-30(34)26-27-42(45)47-41/h1-28H
• InChIKey: XZJABFLAXBRSHG-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 11-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzofuran?

The IUPAC name of 11-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzofuran (CID 155201324) is 11-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzofuran.

What is the SMILES notation for 11-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzofuran?

The canonical SMILES for 11-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzofuran is c1cc(-c2c3ccccc3c(-c3cccc4ccccc34)c3ccccc23)cc(-c2cccc3oc4ccc5ccccc5c4c23)c1.

What is the InChIKey of 11-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzofuran?

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

What are the key properties of 11-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzofuran?

11-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[2,1-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 11-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzofuran is sourced from PubChem (CID 155201324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).