9-(10-dibenzofuran-3-ylanthracen-9-yl)-[1]benzofuro[7,6-b][1]benzofuran

C40H22O3 — CID 176745436

About 9-(10-dibenzofuran-3-ylanthracen-9-yl)-[1]benzofuro[7,6-b][1]benzofuran

9-(10-dibenzofuran-3-ylanthracen-9-yl)-[1]benzofuro[7,6-b][1]benzofuran (PubChem CID 176745436) has the molecular formula C40H22O3 and a molecular weight of 550.61 g/mol. Its IUPAC name is 9-(10-dibenzofuran-3-ylanthracen-9-yl)-[1]benzofuro[7,6-b][1]benzofuran.

Molecular Properties

• Compound Name: 9-(10-dibenzofuran-3-ylanthracen-9-yl)-[1]benzofuro[7,6-b][1]benzofuran
• PubChem CID: 176745436
• Molecular Formula: C40H22O3
• Molecular Weight: 550.61 g/mol
• Exact Mass: 550.16
• IUPAC Name: 9-(10-dibenzofuran-3-ylanthracen-9-yl)-[1]benzofuro[7,6-b][1]benzofuran
• SMILES: c1ccc2c(c1)oc1cc(-c3c4ccccc4c(-c4cccc5c4oc4c5ccc5ccoc54)c4ccccc34)ccc12
• InChI: InChI=1S/C40H22O3/c1-3-11-29-27(9-1)36(24-17-18-26-25-8-5-6-15-34(25)42-35(26)22-24)28-10-2-4-12-30(28)37(29)33-14-7-13-31-32-19-16-23-20-21-41-38(23)40(32)43-39(31)33/h1-22H
• InChIKey: XBKGZDAASLBENL-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 9-(10-dibenzofuran-3-ylanthracen-9-yl)-[1]benzofuro[7,6-b][1]benzofuran?

The IUPAC name of 9-(10-dibenzofuran-3-ylanthracen-9-yl)-[1]benzofuro[7,6-b][1]benzofuran (CID 176745436) is 9-(10-dibenzofuran-3-ylanthracen-9-yl)-[1]benzofuro[7,6-b][1]benzofuran.

What is the SMILES notation for 9-(10-dibenzofuran-3-ylanthracen-9-yl)-[1]benzofuro[7,6-b][1]benzofuran?

The canonical SMILES for 9-(10-dibenzofuran-3-ylanthracen-9-yl)-[1]benzofuro[7,6-b][1]benzofuran is c1ccc2c(c1)oc1cc(-c3c4ccccc4c(-c4cccc5c4oc4c5ccc5ccoc54)c4ccccc34)ccc12.

What is the InChIKey of 9-(10-dibenzofuran-3-ylanthracen-9-yl)-[1]benzofuro[7,6-b][1]benzofuran?

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

What are the key properties of 9-(10-dibenzofuran-3-ylanthracen-9-yl)-[1]benzofuro[7,6-b][1]benzofuran?

9-(10-dibenzofuran-3-ylanthracen-9-yl)-[1]benzofuro[7,6-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 9-(10-dibenzofuran-3-ylanthracen-9-yl)-[1]benzofuro[7,6-b][1]benzofuran is sourced from PubChem (CID 176745436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).