2-(6-dibenzofuran-2-ylpyren-1-yl)-9-phenyl-1,10-phenanthroline

C46H26N2O — CID 90049952

About 2-(6-dibenzofuran-2-ylpyren-1-yl)-9-phenyl-1,10-phenanthroline

2-(6-dibenzofuran-2-ylpyren-1-yl)-9-phenyl-1,10-phenanthroline (PubChem CID 90049952) has the molecular formula C46H26N2O and a molecular weight of 622.73 g/mol. Its IUPAC name is 2-(6-dibenzofuran-2-ylpyren-1-yl)-9-phenyl-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-(6-dibenzofuran-2-ylpyren-1-yl)-9-phenyl-1,10-phenanthroline
• PubChem CID: 90049952
• Molecular Formula: C46H26N2O
• Molecular Weight: 622.73 g/mol
• Exact Mass: 622.20
• IUPAC Name: 2-(6-dibenzofuran-2-ylpyren-1-yl)-9-phenyl-1,10-phenanthroline
• SMILES: c1ccc(-c2ccc3ccc4ccc(-c5ccc6ccc7c(-c8ccc9oc%10ccccc%10c9c8)ccc8ccc5c6c87)nc4c3n2)cc1
• InChI: InChI=1S/C46H26N2O/c1-2-6-27(7-3-1)39-23-16-30-10-11-31-17-24-40(48-46(31)45(30)47-39)34-20-13-29-14-21-36-33(19-12-28-15-22-37(34)44(29)43(28)36)32-18-25-42-38(26-32)35-8-4-5-9-41(35)49-42/h1-26H
• InChIKey: FBRJMILXNRHBLY-UHFFFAOYSA-N
• XLogP: 12.58
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.73
LogP ≤ 5	12.58
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 2-(6-dibenzofuran-2-ylpyren-1-yl)-9-phenyl-1,10-phenanthroline?

The IUPAC name of 2-(6-dibenzofuran-2-ylpyren-1-yl)-9-phenyl-1,10-phenanthroline (CID 90049952) is 2-(6-dibenzofuran-2-ylpyren-1-yl)-9-phenyl-1,10-phenanthroline.

What is the SMILES notation for 2-(6-dibenzofuran-2-ylpyren-1-yl)-9-phenyl-1,10-phenanthroline?

The canonical SMILES for 2-(6-dibenzofuran-2-ylpyren-1-yl)-9-phenyl-1,10-phenanthroline is c1ccc(-c2ccc3ccc4ccc(-c5ccc6ccc7c(-c8ccc9oc%10ccccc%10c9c8)ccc8ccc5c6c87)nc4c3n2)cc1.

What is the InChIKey of 2-(6-dibenzofuran-2-ylpyren-1-yl)-9-phenyl-1,10-phenanthroline?

The InChIKey is FBRJMILXNRHBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N2O/c1-2-6-27(7-3-1)39-23-16-30-10-11-31-17-24-40(48-46(31)45(30)47-39)34-20-13-29-14-21-36-33(19-12-28-15-22-37(34)44(29)43(28)36)32-18-25-42-38(26-32)35-8-4-5-9-41(35)49-42/h1-26H.

What are the key properties of 2-(6-dibenzofuran-2-ylpyren-1-yl)-9-phenyl-1,10-phenanthroline?

2-(6-dibenzofuran-2-ylpyren-1-yl)-9-phenyl-1,10-phenanthroline has a molecular weight of 622.73 g/mol, XLogP of 12.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-dibenzofuran-2-ylpyren-1-yl)-9-phenyl-1,10-phenanthroline is sourced from PubChem (CID 90049952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).