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

C44H26O — CID 90433755

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

2-(10-phenanthren-1-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran (PubChem CID 90433755) has the molecular formula C44H26O and a molecular weight of 570.69 g/mol. Its IUPAC name is 2-(10-phenanthren-1-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran.

Molecular Properties

• Compound Name: 2-(10-phenanthren-1-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran
• PubChem CID: 90433755
• Molecular Formula: C44H26O
• Molecular Weight: 570.69 g/mol
• Exact Mass: 570.20
• IUPAC Name: 2-(10-phenanthren-1-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran
• SMILES: c1ccc2cc3c(cc2c1)oc1ccc(-c2c4ccccc4c(-c4cccc5c4ccc4ccccc45)c4ccccc24)cc13
• InChI: InChI=1S/C44H26O/c1-2-12-29-26-42-40(24-28(29)11-1)39-25-30(21-23-41(39)45-42)43-35-14-5-7-16-37(35)44(38-17-8-6-15-36(38)43)34-19-9-18-32-31-13-4-3-10-27(31)20-22-33(32)34/h1-26H
• InChIKey: PDMJDQCAIAWWEB-UHFFFAOYSA-N
• XLogP: 12.69
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.69
LogP ≤ 5	12.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(10-phenanthren-1-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran?

The IUPAC name of 2-(10-phenanthren-1-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran (CID 90433755) is 2-(10-phenanthren-1-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran.

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

The canonical SMILES for 2-(10-phenanthren-1-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran is c1ccc2cc3c(cc2c1)oc1ccc(-c2c4ccccc4c(-c4cccc5c4ccc4ccccc45)c4ccccc24)cc13.

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

The InChIKey is PDMJDQCAIAWWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26O/c1-2-12-29-26-42-40(24-28(29)11-1)39-25-30(21-23-41(39)45-42)43-35-14-5-7-16-37(35)44(38-17-8-6-15-36(38)43)34-19-9-18-32-31-13-4-3-10-27(31)20-22-33(32)34/h1-26H.

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

2-(10-phenanthren-1-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran has a molecular weight of 570.69 g/mol, XLogP of 12.69, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(10-phenanthren-1-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 90433755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).