5-[4-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-c]isoquinoline

C48H28N4O — CID 163518307

About 5-[4-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-c]isoquinoline

5-[4-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-c]isoquinoline (PubChem CID 163518307) has the molecular formula C48H28N4O and a molecular weight of 676.78 g/mol. Its IUPAC name is 5-[4-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-c]isoquinoline.

Molecular Properties

• Compound Name: 5-[4-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-c]isoquinoline
• PubChem CID: 163518307
• Molecular Formula: C48H28N4O
• Molecular Weight: 676.78 g/mol
• Exact Mass: 676.23
• IUPAC Name: 5-[4-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-c]isoquinoline
• SMILES: c1ccc(-c2nc(-c3ccc(-c4nc5c6ccccc6oc5c5ccccc45)cc3)nc(-c3ccc4c5ccccc5c5ccccc5c4c3)n2)cc1
• InChI: InChI=1S/C48H28N4O/c1-2-12-30(13-3-1)46-50-47(52-48(51-46)32-26-27-37-35-16-5-4-14-33(35)34-15-6-7-17-36(34)41(37)28-32)31-24-22-29(23-25-31)43-38-18-8-9-19-39(38)45-44(49-43)40-20-10-11-21-42(40)53-45/h1-28H
• InChIKey: HXKBQPJLBOWHIG-UHFFFAOYSA-N
• XLogP: 12.45
• TPSA: 64.70 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.78
LogP ≤ 5	12.45
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-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-c]isoquinoline?

The IUPAC name of 5-[4-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-c]isoquinoline (CID 163518307) is 5-[4-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-c]isoquinoline.

What is the SMILES notation for 5-[4-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-c]isoquinoline?

The canonical SMILES for 5-[4-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-c]isoquinoline is c1ccc(-c2nc(-c3ccc(-c4nc5c6ccccc6oc5c5ccccc45)cc3)nc(-c3ccc4c5ccccc5c5ccccc5c4c3)n2)cc1.

What is the InChIKey of 5-[4-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-c]isoquinoline?

The InChIKey is HXKBQPJLBOWHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N4O/c1-2-12-30(13-3-1)46-50-47(52-48(51-46)32-26-27-37-35-16-5-4-14-33(35)34-15-6-7-17-36(34)41(37)28-32)31-24-22-29(23-25-31)43-38-18-8-9-19-39(38)45-44(49-43)40-20-10-11-21-42(40)53-45/h1-28H.

What are the key properties of 5-[4-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-c]isoquinoline?

5-[4-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-c]isoquinoline has a molecular weight of 676.78 g/mol, XLogP of 12.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-c]isoquinoline is sourced from PubChem (CID 163518307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).