8-[4-(4-dibenzofuran-4-yl-6-phenanthren-4-yl-1,3,5-triazin-2-yl)phenyl]quinoline

C44H26N4O — CID 169278852

About 8-[4-(4-dibenzofuran-4-yl-6-phenanthren-4-yl-1,3,5-triazin-2-yl)phenyl]quinoline

8-[4-(4-dibenzofuran-4-yl-6-phenanthren-4-yl-1,3,5-triazin-2-yl)phenyl]quinoline (PubChem CID 169278852) has the molecular formula C44H26N4O and a molecular weight of 626.72 g/mol. Its IUPAC name is 8-[4-(4-dibenzofuran-4-yl-6-phenanthren-4-yl-1,3,5-triazin-2-yl)phenyl]quinoline.

Molecular Properties

• Compound Name: 8-[4-(4-dibenzofuran-4-yl-6-phenanthren-4-yl-1,3,5-triazin-2-yl)phenyl]quinoline
• PubChem CID: 169278852
• Molecular Formula: C44H26N4O
• Molecular Weight: 626.72 g/mol
• Exact Mass: 626.21
• IUPAC Name: 8-[4-(4-dibenzofuran-4-yl-6-phenanthren-4-yl-1,3,5-triazin-2-yl)phenyl]quinoline
• SMILES: c1cnc2c(-c3ccc(-c4nc(-c5cccc6c5oc5ccccc56)nc(-c5cccc6ccc7ccccc7c56)n4)cc3)cccc2c1
• InChI: InChI=1S/C44H26N4O/c1-2-13-32-27(9-1)20-23-29-10-5-17-36(39(29)32)43-46-42(31-24-21-28(22-25-31)33-15-6-11-30-12-8-26-45-40(30)33)47-44(48-43)37-18-7-16-35-34-14-3-4-19-38(34)49-41(35)37/h1-26H
• InChIKey: NHTJTPLZSFGIMF-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 8-[4-(4-dibenzofuran-4-yl-6-phenanthren-4-yl-1,3,5-triazin-2-yl)phenyl]quinoline?

The IUPAC name of 8-[4-(4-dibenzofuran-4-yl-6-phenanthren-4-yl-1,3,5-triazin-2-yl)phenyl]quinoline (CID 169278852) is 8-[4-(4-dibenzofuran-4-yl-6-phenanthren-4-yl-1,3,5-triazin-2-yl)phenyl]quinoline.

What is the SMILES notation for 8-[4-(4-dibenzofuran-4-yl-6-phenanthren-4-yl-1,3,5-triazin-2-yl)phenyl]quinoline?

The canonical SMILES for 8-[4-(4-dibenzofuran-4-yl-6-phenanthren-4-yl-1,3,5-triazin-2-yl)phenyl]quinoline is c1cnc2c(-c3ccc(-c4nc(-c5cccc6c5oc5ccccc56)nc(-c5cccc6ccc7ccccc7c56)n4)cc3)cccc2c1.

What is the InChIKey of 8-[4-(4-dibenzofuran-4-yl-6-phenanthren-4-yl-1,3,5-triazin-2-yl)phenyl]quinoline?

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

What are the key properties of 8-[4-(4-dibenzofuran-4-yl-6-phenanthren-4-yl-1,3,5-triazin-2-yl)phenyl]quinoline?

8-[4-(4-dibenzofuran-4-yl-6-phenanthren-4-yl-1,3,5-triazin-2-yl)phenyl]quinoline 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 8-[4-(4-dibenzofuran-4-yl-6-phenanthren-4-yl-1,3,5-triazin-2-yl)phenyl]quinoline is sourced from PubChem (CID 169278852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).