2-(10-dibenzofuran-3-ylanthracen-9-yl)-3-phenyl-[1]benzofuro[7,6-b][1]benzofuran

C46H26O3 — CID 176746338

About 2-(10-dibenzofuran-3-ylanthracen-9-yl)-3-phenyl-[1]benzofuro[7,6-b][1]benzofuran

2-(10-dibenzofuran-3-ylanthracen-9-yl)-3-phenyl-[1]benzofuro[7,6-b][1]benzofuran (PubChem CID 176746338) has the molecular formula C46H26O3 and a molecular weight of 626.71 g/mol. Its IUPAC name is 2-(10-dibenzofuran-3-ylanthracen-9-yl)-3-phenyl-[1]benzofuro[7,6-b][1]benzofuran.

Molecular Properties

• Compound Name: 2-(10-dibenzofuran-3-ylanthracen-9-yl)-3-phenyl-[1]benzofuro[7,6-b][1]benzofuran
• PubChem CID: 176746338
• Molecular Formula: C46H26O3
• Molecular Weight: 626.71 g/mol
• Exact Mass: 626.19
• IUPAC Name: 2-(10-dibenzofuran-3-ylanthracen-9-yl)-3-phenyl-[1]benzofuro[7,6-b][1]benzofuran
• SMILES: c1ccc(-c2c(-c3c4ccccc4c(-c4ccc5c(c4)oc4ccccc45)c4ccccc34)oc3c2ccc2c4ccccc4oc23)cc1
• InChI: InChI=1S/C46H26O3/c1-2-12-27(13-3-1)42-37-25-24-36-30-15-9-11-21-39(30)48-44(36)45(37)49-46(42)43-34-18-6-4-16-32(34)41(33-17-5-7-19-35(33)43)28-22-23-31-29-14-8-10-20-38(29)47-40(31)26-28/h1-26H
• InChIKey: RKMKERYXTHWKNU-UHFFFAOYSA-N
• XLogP: 13.54
• TPSA: 39.42 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.71
LogP ≤ 5	13.54
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 2-(10-dibenzofuran-3-ylanthracen-9-yl)-3-phenyl-[1]benzofuro[7,6-b][1]benzofuran?

The IUPAC name of 2-(10-dibenzofuran-3-ylanthracen-9-yl)-3-phenyl-[1]benzofuro[7,6-b][1]benzofuran (CID 176746338) is 2-(10-dibenzofuran-3-ylanthracen-9-yl)-3-phenyl-[1]benzofuro[7,6-b][1]benzofuran.

What is the SMILES notation for 2-(10-dibenzofuran-3-ylanthracen-9-yl)-3-phenyl-[1]benzofuro[7,6-b][1]benzofuran?

The canonical SMILES for 2-(10-dibenzofuran-3-ylanthracen-9-yl)-3-phenyl-[1]benzofuro[7,6-b][1]benzofuran is c1ccc(-c2c(-c3c4ccccc4c(-c4ccc5c(c4)oc4ccccc45)c4ccccc34)oc3c2ccc2c4ccccc4oc23)cc1.

What is the InChIKey of 2-(10-dibenzofuran-3-ylanthracen-9-yl)-3-phenyl-[1]benzofuro[7,6-b][1]benzofuran?

The InChIKey is RKMKERYXTHWKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26O3/c1-2-12-27(13-3-1)42-37-25-24-36-30-15-9-11-21-39(30)48-44(36)45(37)49-46(42)43-34-18-6-4-16-32(34)41(33-17-5-7-19-35(33)43)28-22-23-31-29-14-8-10-20-38(29)47-40(31)26-28/h1-26H.

What are the key properties of 2-(10-dibenzofuran-3-ylanthracen-9-yl)-3-phenyl-[1]benzofuro[7,6-b][1]benzofuran?

2-(10-dibenzofuran-3-ylanthracen-9-yl)-3-phenyl-[1]benzofuro[7,6-b][1]benzofuran has a molecular weight of 626.71 g/mol, XLogP of 13.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(10-dibenzofuran-3-ylanthracen-9-yl)-3-phenyl-[1]benzofuro[7,6-b][1]benzofuran is sourced from PubChem (CID 176746338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).