1-(10-dibenzofuran-2-ylanthracen-9-yl)-[1]benzofuro[4,5-b][1]benzofuran

C40H22O3 — CID 176744419

About 1-(10-dibenzofuran-2-ylanthracen-9-yl)-[1]benzofuro[4,5-b][1]benzofuran

1-(10-dibenzofuran-2-ylanthracen-9-yl)-[1]benzofuro[4,5-b][1]benzofuran (PubChem CID 176744419) has the molecular formula C40H22O3 and a molecular weight of 550.61 g/mol. Its IUPAC name is 1-(10-dibenzofuran-2-ylanthracen-9-yl)-[1]benzofuro[4,5-b][1]benzofuran.

Molecular Properties

• Compound Name: 1-(10-dibenzofuran-2-ylanthracen-9-yl)-[1]benzofuro[4,5-b][1]benzofuran
• PubChem CID: 176744419
• Molecular Formula: C40H22O3
• Molecular Weight: 550.61 g/mol
• Exact Mass: 550.16
• IUPAC Name: 1-(10-dibenzofuran-2-ylanthracen-9-yl)-[1]benzofuro[4,5-b][1]benzofuran
• SMILES: c1ccc2c(c1)oc1ccc(-c3c4ccccc4c(-c4coc5ccc6c7ccccc7oc6c45)c4ccccc34)cc12
• InChI: InChI=1S/C40H22O3/c1-3-13-28-26(11-1)37(23-17-19-35-31(21-23)25-10-6-7-15-33(25)42-35)27-12-2-4-14-29(27)38(28)32-22-41-36-20-18-30-24-9-5-8-16-34(24)43-40(30)39(32)36/h1-22H
• InChIKey: LCEKTZQOQBUOEA-UHFFFAOYSA-N
• XLogP: 11.87
• TPSA: 39.42 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.61
LogP ≤ 5	11.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(10-dibenzofuran-2-ylanthracen-9-yl)-[1]benzofuro[4,5-b][1]benzofuran?

The IUPAC name of 1-(10-dibenzofuran-2-ylanthracen-9-yl)-[1]benzofuro[4,5-b][1]benzofuran (CID 176744419) is 1-(10-dibenzofuran-2-ylanthracen-9-yl)-[1]benzofuro[4,5-b][1]benzofuran.

What is the SMILES notation for 1-(10-dibenzofuran-2-ylanthracen-9-yl)-[1]benzofuro[4,5-b][1]benzofuran?

The canonical SMILES for 1-(10-dibenzofuran-2-ylanthracen-9-yl)-[1]benzofuro[4,5-b][1]benzofuran is c1ccc2c(c1)oc1ccc(-c3c4ccccc4c(-c4coc5ccc6c7ccccc7oc6c45)c4ccccc34)cc12.

What is the InChIKey of 1-(10-dibenzofuran-2-ylanthracen-9-yl)-[1]benzofuro[4,5-b][1]benzofuran?

The InChIKey is LCEKTZQOQBUOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22O3/c1-3-13-28-26(11-1)37(23-17-19-35-31(21-23)25-10-6-7-15-33(25)42-35)27-12-2-4-14-29(27)38(28)32-22-41-36-20-18-30-24-9-5-8-16-34(24)43-40(30)39(32)36/h1-22H.

What are the key properties of 1-(10-dibenzofuran-2-ylanthracen-9-yl)-[1]benzofuro[4,5-b][1]benzofuran?

1-(10-dibenzofuran-2-ylanthracen-9-yl)-[1]benzofuro[4,5-b][1]benzofuran has a molecular weight of 550.61 g/mol, XLogP of 11.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(10-dibenzofuran-2-ylanthracen-9-yl)-[1]benzofuro[4,5-b][1]benzofuran is sourced from PubChem (CID 176744419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).