4-(4-dibenzofuran-1-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine

C40H22N4O2 — CID 168785526

About 4-(4-dibenzofuran-1-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine

4-(4-dibenzofuran-1-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine (PubChem CID 168785526) has the molecular formula C40H22N4O2 and a molecular weight of 590.64 g/mol. Its IUPAC name is 4-(4-dibenzofuran-1-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 4-(4-dibenzofuran-1-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 168785526
• Molecular Formula: C40H22N4O2
• Molecular Weight: 590.64 g/mol
• Exact Mass: 590.17
• IUPAC Name: 4-(4-dibenzofuran-1-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine
• SMILES: c1ccc2c(c1)cc(-c1nc(-c3cccc4oc5ccccc5c34)nc(-c3ccnc4oc5ccccc5c34)n1)c1ccccc12
• InChI: InChI=1S/C40H22N4O2/c1-2-11-24-23(10-1)22-31(26-13-4-3-12-25(24)26)39-43-37(29-16-9-19-34-35(29)27-14-5-7-17-32(27)45-34)42-38(44-39)30-20-21-41-40-36(30)28-15-6-8-18-33(28)46-40/h1-22H
• InChIKey: MAYZLARVKXWMCB-UHFFFAOYSA-N
• XLogP: 10.37
• TPSA: 77.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.64
LogP ≤ 5	10.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-dibenzofuran-1-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 4-(4-dibenzofuran-1-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine (CID 168785526) is 4-(4-dibenzofuran-1-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine.

What is the SMILES notation for 4-(4-dibenzofuran-1-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine?

The canonical SMILES for 4-(4-dibenzofuran-1-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine is c1ccc2c(c1)cc(-c1nc(-c3cccc4oc5ccccc5c34)nc(-c3ccnc4oc5ccccc5c34)n1)c1ccccc12.

What is the InChIKey of 4-(4-dibenzofuran-1-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine?

The InChIKey is MAYZLARVKXWMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22N4O2/c1-2-11-24-23(10-1)22-31(26-13-4-3-12-25(24)26)39-43-37(29-16-9-19-34-35(29)27-14-5-7-17-32(27)45-34)42-38(44-39)30-20-21-41-40-36(30)28-15-6-8-18-33(28)46-40/h1-22H.

What are the key properties of 4-(4-dibenzofuran-1-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine?

4-(4-dibenzofuran-1-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine has a molecular weight of 590.64 g/mol, XLogP of 10.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-dibenzofuran-1-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 168785526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).