4-[10-(10-phenylanthracen-9-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran

C50H30O — CID 154595944

About 4-[10-(10-phenylanthracen-9-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran

4-[10-(10-phenylanthracen-9-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran (PubChem CID 154595944) has the molecular formula C50H30O and a molecular weight of 646.79 g/mol. Its IUPAC name is 4-[10-(10-phenylanthracen-9-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran.

Molecular Properties

• Compound Name: 4-[10-(10-phenylanthracen-9-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
• PubChem CID: 154595944
• Molecular Formula: C50H30O
• Molecular Weight: 646.79 g/mol
• Exact Mass: 646.23
• IUPAC Name: 4-[10-(10-phenylanthracen-9-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
• SMILES: c1ccc(-c2c3ccccc3c(-c3c4ccccc4c(-c4cccc5c4oc4cc6ccccc6cc45)c4ccccc34)c3ccccc23)cc1
• InChI: InChI=1S/C50H30O/c1-2-15-31(16-3-1)46-34-19-6-10-23-38(34)48(39-24-11-7-20-35(39)46)49-40-25-12-8-21-36(40)47(37-22-9-13-26-41(37)49)43-28-14-27-42-44-29-32-17-4-5-18-33(32)30-45(44)51-50(42)43/h1-30H
• InChIKey: KLRKJLBXHLOEMQ-UHFFFAOYSA-N
• XLogP: 14.35
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.79
LogP ≤ 5	14.35
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 4-[10-(10-phenylanthracen-9-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran?

The IUPAC name of 4-[10-(10-phenylanthracen-9-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran (CID 154595944) is 4-[10-(10-phenylanthracen-9-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran.

What is the SMILES notation for 4-[10-(10-phenylanthracen-9-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran?

The canonical SMILES for 4-[10-(10-phenylanthracen-9-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran is c1ccc(-c2c3ccccc3c(-c3c4ccccc4c(-c4cccc5c4oc4cc6ccccc6cc45)c4ccccc34)c3ccccc23)cc1.

What is the InChIKey of 4-[10-(10-phenylanthracen-9-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran?

The InChIKey is KLRKJLBXHLOEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30O/c1-2-15-31(16-3-1)46-34-19-6-10-23-38(34)48(39-24-11-7-20-35(39)46)49-40-25-12-8-21-36(40)47(37-22-9-13-26-41(37)49)43-28-14-27-42-44-29-32-17-4-5-18-33(32)30-45(44)51-50(42)43/h1-30H.

What are the key properties of 4-[10-(10-phenylanthracen-9-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran?

4-[10-(10-phenylanthracen-9-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran has a molecular weight of 646.79 g/mol, XLogP of 14.35, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[10-(10-phenylanthracen-9-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 154595944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).