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

C46H26O3 — CID 176745684

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

4-(10-dibenzofuran-2-ylanthracen-9-yl)-2-phenyl-[1]benzofuro[4,5-b][1]benzofuran (PubChem CID 176745684) has the molecular formula C46H26O3 and a molecular weight of 626.71 g/mol. Its IUPAC name is 4-(10-dibenzofuran-2-ylanthracen-9-yl)-2-phenyl-[1]benzofuro[4,5-b][1]benzofuran.

Molecular Properties

• Compound Name: 4-(10-dibenzofuran-2-ylanthracen-9-yl)-2-phenyl-[1]benzofuro[4,5-b][1]benzofuran
• PubChem CID: 176745684
• Molecular Formula: C46H26O3
• Molecular Weight: 626.71 g/mol
• Exact Mass: 626.19
• IUPAC Name: 4-(10-dibenzofuran-2-ylanthracen-9-yl)-2-phenyl-[1]benzofuro[4,5-b][1]benzofuran
• SMILES: c1ccc(-c2cc3c(o2)c(-c2c4ccccc4c(-c4ccc5oc6ccccc6c5c4)c4ccccc24)cc2c4ccccc4oc32)cc1
• InChI: InChI=1S/C46H26O3/c1-2-12-27(13-3-1)42-26-38-45-36(30-15-9-11-21-40(30)48-45)25-37(46(38)49-42)44-33-18-6-4-16-31(33)43(32-17-5-7-19-34(32)44)28-22-23-41-35(24-28)29-14-8-10-20-39(29)47-41/h1-26H
• InChIKey: XKJQCRYQBYBWNF-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 4-(10-dibenzofuran-2-ylanthracen-9-yl)-2-phenyl-[1]benzofuro[4,5-b][1]benzofuran?

The IUPAC name of 4-(10-dibenzofuran-2-ylanthracen-9-yl)-2-phenyl-[1]benzofuro[4,5-b][1]benzofuran (CID 176745684) is 4-(10-dibenzofuran-2-ylanthracen-9-yl)-2-phenyl-[1]benzofuro[4,5-b][1]benzofuran.

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

The canonical SMILES for 4-(10-dibenzofuran-2-ylanthracen-9-yl)-2-phenyl-[1]benzofuro[4,5-b][1]benzofuran is c1ccc(-c2cc3c(o2)c(-c2c4ccccc4c(-c4ccc5oc6ccccc6c5c4)c4ccccc24)cc2c4ccccc4oc32)cc1.

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

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

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

4-(10-dibenzofuran-2-ylanthracen-9-yl)-2-phenyl-[1]benzofuro[4,5-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 4-(10-dibenzofuran-2-ylanthracen-9-yl)-2-phenyl-[1]benzofuro[4,5-b][1]benzofuran is sourced from PubChem (CID 176745684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).