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

C46H26O3 — CID 176744978

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

1-(10-dibenzofuran-2-ylanthracen-9-yl)-2-phenyl-[1]benzofuro[3,2-e][1]benzofuran (PubChem CID 176744978) has the molecular formula C46H26O3 and a molecular weight of 626.71 g/mol. Its IUPAC name is 1-(10-dibenzofuran-2-ylanthracen-9-yl)-2-phenyl-[1]benzofuro[3,2-e][1]benzofuran.

Molecular Properties

• Compound Name: 1-(10-dibenzofuran-2-ylanthracen-9-yl)-2-phenyl-[1]benzofuro[3,2-e][1]benzofuran
• PubChem CID: 176744978
• Molecular Formula: C46H26O3
• Molecular Weight: 626.71 g/mol
• Exact Mass: 626.19
• IUPAC Name: 1-(10-dibenzofuran-2-ylanthracen-9-yl)-2-phenyl-[1]benzofuro[3,2-e][1]benzofuran
• SMILES: c1ccc(-c2oc3ccc4oc5ccccc5c4c3c2-c2c3ccccc3c(-c3ccc4oc5ccccc5c4c3)c3ccccc23)cc1
• InChI: InChI=1S/C46H26O3/c1-2-12-27(13-3-1)46-45(44-40(49-46)25-24-39-43(44)34-19-9-11-21-37(34)48-39)42-32-17-6-4-15-30(32)41(31-16-5-7-18-33(31)42)28-22-23-38-35(26-28)29-14-8-10-20-36(29)47-38/h1-26H
• InChIKey: JFSLIZSJIUKPTA-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 1-(10-dibenzofuran-2-ylanthracen-9-yl)-2-phenyl-[1]benzofuro[3,2-e][1]benzofuran?

The IUPAC name of 1-(10-dibenzofuran-2-ylanthracen-9-yl)-2-phenyl-[1]benzofuro[3,2-e][1]benzofuran (CID 176744978) is 1-(10-dibenzofuran-2-ylanthracen-9-yl)-2-phenyl-[1]benzofuro[3,2-e][1]benzofuran.

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

The canonical SMILES for 1-(10-dibenzofuran-2-ylanthracen-9-yl)-2-phenyl-[1]benzofuro[3,2-e][1]benzofuran is c1ccc(-c2oc3ccc4oc5ccccc5c4c3c2-c2c3ccccc3c(-c3ccc4oc5ccccc5c4c3)c3ccccc23)cc1.

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

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

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

1-(10-dibenzofuran-2-ylanthracen-9-yl)-2-phenyl-[1]benzofuro[3,2-e][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 1-(10-dibenzofuran-2-ylanthracen-9-yl)-2-phenyl-[1]benzofuro[3,2-e][1]benzofuran is sourced from PubChem (CID 176744978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).