4-[6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]quinolino[6,5-f]quinolin-12-yl]benzonitrile

C50H28N6O — CID 167057041

About 4-[6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]quinolino[6,5-f]quinolin-12-yl]benzonitrile

4-[6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]quinolino[6,5-f]quinolin-12-yl]benzonitrile (PubChem CID 167057041) has the molecular formula C50H28N6O and a molecular weight of 728.82 g/mol. Its IUPAC name is 4-[6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]quinolino[6,5-f]quinolin-12-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]quinolino[6,5-f]quinolin-12-yl]benzonitrile
• PubChem CID: 167057041
• Molecular Formula: C50H28N6O
• Molecular Weight: 728.82 g/mol
• Exact Mass: 728.23
• IUPAC Name: 4-[6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]quinolino[6,5-f]quinolin-12-yl]benzonitrile
• SMILES: N#Cc1ccc(-c2cc3c4cccnc4c(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccc7c(c6)oc6ccccc67)n5)c4)cc3c3cccnc23)cc1
• InChI: InChI=1S/C50H28N6O/c51-29-30-17-19-31(20-18-30)40-27-42-39-15-8-24-53-47(39)41(28-43(42)38-14-7-23-52-46(38)40)33-11-6-12-34(25-33)49-54-48(32-9-2-1-3-10-32)55-50(56-49)35-21-22-37-36-13-4-5-16-44(36)57-45(37)26-35/h1-28H
• InChIKey: HORWKPGLVONYGA-UHFFFAOYSA-N
• XLogP: 12.23
• TPSA: 101.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.82
LogP ≤ 5	12.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]quinolino[6,5-f]quinolin-12-yl]benzonitrile?

The IUPAC name of 4-[6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]quinolino[6,5-f]quinolin-12-yl]benzonitrile (CID 167057041) is 4-[6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]quinolino[6,5-f]quinolin-12-yl]benzonitrile.

What is the SMILES notation for 4-[6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]quinolino[6,5-f]quinolin-12-yl]benzonitrile?

The canonical SMILES for 4-[6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]quinolino[6,5-f]quinolin-12-yl]benzonitrile is N#Cc1ccc(-c2cc3c4cccnc4c(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccc7c(c6)oc6ccccc67)n5)c4)cc3c3cccnc23)cc1.

What is the InChIKey of 4-[6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]quinolino[6,5-f]quinolin-12-yl]benzonitrile?

The InChIKey is HORWKPGLVONYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28N6O/c51-29-30-17-19-31(20-18-30)40-27-42-39-15-8-24-53-47(39)41(28-43(42)38-14-7-23-52-46(38)40)33-11-6-12-34(25-33)49-54-48(32-9-2-1-3-10-32)55-50(56-49)35-21-22-37-36-13-4-5-16-44(36)57-45(37)26-35/h1-28H.

What are the key properties of 4-[6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]quinolino[6,5-f]quinolin-12-yl]benzonitrile?

4-[6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]quinolino[6,5-f]quinolin-12-yl]benzonitrile has a molecular weight of 728.82 g/mol, XLogP of 12.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]quinolino[6,5-f]quinolin-12-yl]benzonitrile is sourced from PubChem (CID 167057041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).