5-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-8-phenanthren-9-yl-[1]benzofuro[2,3-c]pyridine

C44H26N4O — CID 163916275

About 5-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-8-phenanthren-9-yl-[1]benzofuro[2,3-c]pyridine

5-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-8-phenanthren-9-yl-[1]benzofuro[2,3-c]pyridine (PubChem CID 163916275) has the molecular formula C44H26N4O and a molecular weight of 626.72 g/mol. Its IUPAC name is 5-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-8-phenanthren-9-yl-[1]benzofuro[2,3-c]pyridine.

Molecular Properties

• Compound Name: 5-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-8-phenanthren-9-yl-[1]benzofuro[2,3-c]pyridine
• PubChem CID: 163916275
• Molecular Formula: C44H26N4O
• Molecular Weight: 626.72 g/mol
• Exact Mass: 626.21
• IUPAC Name: 5-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-8-phenanthren-9-yl-[1]benzofuro[2,3-c]pyridine
• SMILES: c1ccc(-c2nc(-c3ccc4ccccc4c3)nc(-c3ccc(-c4cc5ccccc5c5ccccc45)c4oc5cnccc5c34)n2)cc1
• InChI: InChI=1S/C44H26N4O/c1-2-11-28(12-3-1)42-46-43(31-19-18-27-10-4-5-13-29(27)24-31)48-44(47-42)37-21-20-35(41-40(37)36-22-23-45-26-39(36)49-41)38-25-30-14-6-7-15-32(30)33-16-8-9-17-34(33)38/h1-26H
• InChIKey: QWNDOOVTENUHCG-UHFFFAOYSA-N
• XLogP: 11.29
• TPSA: 64.70 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.72
LogP ≤ 5	11.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-8-phenanthren-9-yl-[1]benzofuro[2,3-c]pyridine?

The IUPAC name of 5-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-8-phenanthren-9-yl-[1]benzofuro[2,3-c]pyridine (CID 163916275) is 5-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-8-phenanthren-9-yl-[1]benzofuro[2,3-c]pyridine.

What is the SMILES notation for 5-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-8-phenanthren-9-yl-[1]benzofuro[2,3-c]pyridine?

The canonical SMILES for 5-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-8-phenanthren-9-yl-[1]benzofuro[2,3-c]pyridine is c1ccc(-c2nc(-c3ccc4ccccc4c3)nc(-c3ccc(-c4cc5ccccc5c5ccccc45)c4oc5cnccc5c34)n2)cc1.

What is the InChIKey of 5-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-8-phenanthren-9-yl-[1]benzofuro[2,3-c]pyridine?

The InChIKey is QWNDOOVTENUHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4O/c1-2-11-28(12-3-1)42-46-43(31-19-18-27-10-4-5-13-29(27)24-31)48-44(47-42)37-21-20-35(41-40(37)36-22-23-45-26-39(36)49-41)38-25-30-14-6-7-15-32(30)33-16-8-9-17-34(33)38/h1-26H.

What are the key properties of 5-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-8-phenanthren-9-yl-[1]benzofuro[2,3-c]pyridine?

5-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-8-phenanthren-9-yl-[1]benzofuro[2,3-c]pyridine has a molecular weight of 626.72 g/mol, XLogP of 11.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-8-phenanthren-9-yl-[1]benzofuro[2,3-c]pyridine is sourced from PubChem (CID 163916275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).