11-[4-(4-naphtho[1,2-b][1]benzofuran-6-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[i]phenanthridine

C48H28N4O — CID 174290906

About 11-[4-(4-naphtho[1,2-b][1]benzofuran-6-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[i]phenanthridine

11-[4-(4-naphtho[1,2-b][1]benzofuran-6-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[i]phenanthridine (PubChem CID 174290906) has the molecular formula C48H28N4O and a molecular weight of 676.78 g/mol. Its IUPAC name is 11-[4-(4-naphtho[1,2-b][1]benzofuran-6-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[i]phenanthridine.

Molecular Properties

• Compound Name: 11-[4-(4-naphtho[1,2-b][1]benzofuran-6-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[i]phenanthridine
• PubChem CID: 174290906
• Molecular Formula: C48H28N4O
• Molecular Weight: 676.78 g/mol
• Exact Mass: 676.23
• IUPAC Name: 11-[4-(4-naphtho[1,2-b][1]benzofuran-6-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[i]phenanthridine
• SMILES: c1ccc(-c2nc(-c3ccc(-c4cc5ccccc5c5cnc6ccccc6c45)cc3)nc(-c3cc4ccccc4c4oc5ccccc5c34)n2)cc1
• InChI: InChI=1S/C48H28N4O/c1-2-12-30(13-3-1)46-50-47(52-48(51-46)39-27-33-15-5-7-17-35(33)45-44(39)37-19-9-11-21-42(37)53-45)31-24-22-29(23-25-31)38-26-32-14-4-6-16-34(32)40-28-49-41-20-10-8-18-36(41)43(38)40/h1-28H
• InChIKey: DCQOGQFRLCHESL-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 11-[4-(4-naphtho[1,2-b][1]benzofuran-6-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[i]phenanthridine?

The IUPAC name of 11-[4-(4-naphtho[1,2-b][1]benzofuran-6-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[i]phenanthridine (CID 174290906) is 11-[4-(4-naphtho[1,2-b][1]benzofuran-6-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[i]phenanthridine.

What is the SMILES notation for 11-[4-(4-naphtho[1,2-b][1]benzofuran-6-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[i]phenanthridine?

The canonical SMILES for 11-[4-(4-naphtho[1,2-b][1]benzofuran-6-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[i]phenanthridine is c1ccc(-c2nc(-c3ccc(-c4cc5ccccc5c5cnc6ccccc6c45)cc3)nc(-c3cc4ccccc4c4oc5ccccc5c34)n2)cc1.

What is the InChIKey of 11-[4-(4-naphtho[1,2-b][1]benzofuran-6-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[i]phenanthridine?

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

What are the key properties of 11-[4-(4-naphtho[1,2-b][1]benzofuran-6-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[i]phenanthridine?

11-[4-(4-naphtho[1,2-b][1]benzofuran-6-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[i]phenanthridine 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 11-[4-(4-naphtho[1,2-b][1]benzofuran-6-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[i]phenanthridine is sourced from PubChem (CID 174290906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).