10-[2-(4-naphtho[1,2-b][1]benzofuran-6-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-f]quinoline

C48H28N4O — CID 174288227

About 10-[2-(4-naphtho[1,2-b][1]benzofuran-6-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-f]quinoline

10-[2-(4-naphtho[1,2-b][1]benzofuran-6-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-f]quinoline (PubChem CID 174288227) has the molecular formula C48H28N4O and a molecular weight of 676.78 g/mol. Its IUPAC name is 10-[2-(4-naphtho[1,2-b][1]benzofuran-6-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-f]quinoline.

Molecular Properties

• Compound Name: 10-[2-(4-naphtho[1,2-b][1]benzofuran-6-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-f]quinoline
• PubChem CID: 174288227
• Molecular Formula: C48H28N4O
• Molecular Weight: 676.78 g/mol
• Exact Mass: 676.23
• IUPAC Name: 10-[2-(4-naphtho[1,2-b][1]benzofuran-6-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-f]quinoline
• SMILES: c1ccc(-c2nc(-c3ccccc3-c3cccc4ccc5c6cccnc6ccc5c34)nc(-c3cc4ccccc4c4oc5ccccc5c34)n2)cc1
• InChI: InChI=1S/C48H28N4O/c1-2-12-30(13-3-1)46-50-47(52-48(51-46)40-28-31-14-4-5-16-32(31)45-44(40)39-19-8-9-22-42(39)53-45)38-18-7-6-17-33(38)36-20-10-15-29-23-24-34-35-21-11-27-49-41(35)26-25-37(34)43(29)36/h1-28H
• InChIKey: ADMSYYLMFGWLEV-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 10-[2-(4-naphtho[1,2-b][1]benzofuran-6-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-f]quinoline?

The IUPAC name of 10-[2-(4-naphtho[1,2-b][1]benzofuran-6-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-f]quinoline (CID 174288227) is 10-[2-(4-naphtho[1,2-b][1]benzofuran-6-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-f]quinoline.

What is the SMILES notation for 10-[2-(4-naphtho[1,2-b][1]benzofuran-6-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-f]quinoline?

The canonical SMILES for 10-[2-(4-naphtho[1,2-b][1]benzofuran-6-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-f]quinoline is c1ccc(-c2nc(-c3ccccc3-c3cccc4ccc5c6cccnc6ccc5c34)nc(-c3cc4ccccc4c4oc5ccccc5c34)n2)cc1.

What is the InChIKey of 10-[2-(4-naphtho[1,2-b][1]benzofuran-6-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-f]quinoline?

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

What are the key properties of 10-[2-(4-naphtho[1,2-b][1]benzofuran-6-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-f]quinoline?

10-[2-(4-naphtho[1,2-b][1]benzofuran-6-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-f]quinoline 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 10-[2-(4-naphtho[1,2-b][1]benzofuran-6-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-f]quinoline is sourced from PubChem (CID 174288227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).