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

C40H26N4O2 — CID 166801343

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

5-(2-dibenzofuran-1-yl-4-phenanthren-9-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-[1]benzofuro[2,3-c]pyridine (PubChem CID 166801343) has the molecular formula C40H26N4O2 and a molecular weight of 594.67 g/mol. Its IUPAC name is 5-(2-dibenzofuran-1-yl-4-phenanthren-9-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-[1]benzofuro[2,3-c]pyridine.

Molecular Properties

• Compound Name: 5-(2-dibenzofuran-1-yl-4-phenanthren-9-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-[1]benzofuro[2,3-c]pyridine
• PubChem CID: 166801343
• Molecular Formula: C40H26N4O2
• Molecular Weight: 594.67 g/mol
• Exact Mass: 594.21
• IUPAC Name: 5-(2-dibenzofuran-1-yl-4-phenanthren-9-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-[1]benzofuro[2,3-c]pyridine
• SMILES: c1ccc2c(c1)cc(C1N=C(c3cccc4oc5cnccc5c34)NC(c3cccc4oc5ccccc5c34)N1)c1ccccc12
• InChI: InChI=1S/C40H26N4O2/c1-2-10-24-23(9-1)21-31(26-12-4-3-11-25(24)26)40-43-38(29-14-7-17-33-36(29)27-13-5-6-16-32(27)45-33)42-39(44-40)30-15-8-18-34-37(30)28-19-20-41-22-35(28)46-34/h1-22,38,40,43H,(H,42,44)
• InChIKey: LBCHKDCMNQAMJA-UHFFFAOYSA-N
• XLogP: 9.52
• TPSA: 75.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.67
LogP ≤ 5	9.52
H-Bond Donors ≤ 5	2
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 5-(2-dibenzofuran-1-yl-4-phenanthren-9-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-[1]benzofuro[2,3-c]pyridine?

The IUPAC name of 5-(2-dibenzofuran-1-yl-4-phenanthren-9-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-[1]benzofuro[2,3-c]pyridine (CID 166801343) is 5-(2-dibenzofuran-1-yl-4-phenanthren-9-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-[1]benzofuro[2,3-c]pyridine.

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

The canonical SMILES for 5-(2-dibenzofuran-1-yl-4-phenanthren-9-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-[1]benzofuro[2,3-c]pyridine is c1ccc2c(c1)cc(C1N=C(c3cccc4oc5cnccc5c34)NC(c3cccc4oc5ccccc5c34)N1)c1ccccc12.

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

The InChIKey is LBCHKDCMNQAMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N4O2/c1-2-10-24-23(9-1)21-31(26-12-4-3-11-25(24)26)40-43-38(29-14-7-17-33-36(29)27-13-5-6-16-32(27)45-33)42-39(44-40)30-15-8-18-34-37(30)28-19-20-41-22-35(28)46-34/h1-22,38,40,43H,(H,42,44).

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

5-(2-dibenzofuran-1-yl-4-phenanthren-9-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-[1]benzofuro[2,3-c]pyridine has a molecular weight of 594.67 g/mol, XLogP of 9.52, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-dibenzofuran-1-yl-4-phenanthren-9-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-[1]benzofuro[2,3-c]pyridine is sourced from PubChem (CID 166801343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).