7-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzofuran

C46H28O — CID 122415581

About 7-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzofuran

7-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzofuran (PubChem CID 122415581) has the molecular formula C46H28O and a molecular weight of 596.73 g/mol. Its IUPAC name is 7-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzofuran.

Molecular Properties

• Compound Name: 7-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzofuran
• PubChem CID: 122415581
• Molecular Formula: C46H28O
• Molecular Weight: 596.73 g/mol
• Exact Mass: 596.21
• IUPAC Name: 7-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzofuran
• SMILES: c1cc(-c2ccc(-c3c4ccccc4c(-c4cccc5ccccc45)c4ccccc34)cc2)c2cc3oc4ccccc4c3cc2c1
• InChI: InChI=1S/C46H28O/c1-2-14-33-29(11-1)12-9-21-36(33)46-39-18-5-3-16-37(39)45(38-17-4-6-19-40(38)46)31-25-23-30(24-26-31)34-20-10-13-32-27-42-35-15-7-8-22-43(35)47-44(42)28-41(32)34/h1-28H
• InChIKey: XVVZOAMGJFRVNR-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 7-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzofuran?

The IUPAC name of 7-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzofuran (CID 122415581) is 7-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzofuran.

What is the SMILES notation for 7-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzofuran?

The canonical SMILES for 7-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzofuran is c1cc(-c2ccc(-c3c4ccccc4c(-c4cccc5ccccc45)c4ccccc34)cc2)c2cc3oc4ccccc4c3cc2c1.

What is the InChIKey of 7-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzofuran?

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

What are the key properties of 7-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzofuran?

7-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]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 7-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 122415581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).