7-(4-dibenzofuran-4-ylphenyl)benzo[k][1,8]phenanthroline

C34H20N2O — CID 122471900

About 7-(4-dibenzofuran-4-ylphenyl)benzo[k][1,8]phenanthroline

7-(4-dibenzofuran-4-ylphenyl)benzo[k][1,8]phenanthroline (PubChem CID 122471900) has the molecular formula C34H20N2O and a molecular weight of 472.55 g/mol. Its IUPAC name is 7-(4-dibenzofuran-4-ylphenyl)benzo[k][1,8]phenanthroline.

Molecular Properties

• Compound Name: 7-(4-dibenzofuran-4-ylphenyl)benzo[k][1,8]phenanthroline
• PubChem CID: 122471900
• Molecular Formula: C34H20N2O
• Molecular Weight: 472.55 g/mol
• Exact Mass: 472.16
• IUPAC Name: 7-(4-dibenzofuran-4-ylphenyl)benzo[k][1,8]phenanthroline
• SMILES: c1cnc2c(c1)ccc1c(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)nc3ccccc3c12
• InChI: InChI=1S/C34H20N2O/c1-3-12-29-27(9-1)31-28(19-18-22-7-6-20-35-33(22)31)32(36-29)23-16-14-21(15-17-23)24-10-5-11-26-25-8-2-4-13-30(25)37-34(24)26/h1-20H
• InChIKey: HQZCMXLLHMWMLI-UHFFFAOYSA-N
• XLogP: 9.17
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.55
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(4-dibenzofuran-4-ylphenyl)benzo[k][1,8]phenanthroline?

The IUPAC name of 7-(4-dibenzofuran-4-ylphenyl)benzo[k][1,8]phenanthroline (CID 122471900) is 7-(4-dibenzofuran-4-ylphenyl)benzo[k][1,8]phenanthroline.

What is the SMILES notation for 7-(4-dibenzofuran-4-ylphenyl)benzo[k][1,8]phenanthroline?

The canonical SMILES for 7-(4-dibenzofuran-4-ylphenyl)benzo[k][1,8]phenanthroline is c1cnc2c(c1)ccc1c(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)nc3ccccc3c12.

What is the InChIKey of 7-(4-dibenzofuran-4-ylphenyl)benzo[k][1,8]phenanthroline?

The InChIKey is HQZCMXLLHMWMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20N2O/c1-3-12-29-27(9-1)31-28(19-18-22-7-6-20-35-33(22)31)32(36-29)23-16-14-21(15-17-23)24-10-5-11-26-25-8-2-4-13-30(25)37-34(24)26/h1-20H.

What are the key properties of 7-(4-dibenzofuran-4-ylphenyl)benzo[k][1,8]phenanthroline?

7-(4-dibenzofuran-4-ylphenyl)benzo[k][1,8]phenanthroline has a molecular weight of 472.55 g/mol, XLogP of 9.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-dibenzofuran-4-ylphenyl)benzo[k][1,8]phenanthroline is sourced from PubChem (CID 122471900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).