10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dihexylacridine

C46H48N4 — CID 172907478

About 10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dihexylacridine

10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dihexylacridine (PubChem CID 172907478) has the molecular formula C46H48N4 and a molecular weight of 656.92 g/mol. Its IUPAC name is 10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dihexylacridine.

Molecular Properties

• Compound Name: 10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dihexylacridine
• PubChem CID: 172907478
• Molecular Formula: C46H48N4
• Molecular Weight: 656.92 g/mol
• Exact Mass: 656.39
• IUPAC Name: 10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dihexylacridine
• SMILES: CCCCCCC1(CCCCCC)c2ccccc2N(c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)c2ccccc21
• InChI: InChI=1S/C46H48N4/c1-3-5-7-19-33-46(34-20-8-6-4-2)39-25-15-17-27-41(39)50(42-28-18-16-26-40(42)46)38-31-29-37(30-32-38)45-48-43(35-21-11-9-12-22-35)47-44(49-45)36-23-13-10-14-24-36/h9-18,21-32H,3-8,19-20,33-34H2,1-2H3
• InChIKey: GMDLWTARIOHBEZ-UHFFFAOYSA-N
• XLogP: 12.88
• TPSA: 41.91 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.92
LogP ≤ 5	12.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dihexylacridine?

The IUPAC name of 10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dihexylacridine (CID 172907478) is 10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dihexylacridine.

What is the SMILES notation for 10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dihexylacridine?

The canonical SMILES for 10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dihexylacridine is CCCCCCC1(CCCCCC)c2ccccc2N(c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)c2ccccc21.

What is the InChIKey of 10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dihexylacridine?

The InChIKey is GMDLWTARIOHBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48N4/c1-3-5-7-19-33-46(34-20-8-6-4-2)39-25-15-17-27-41(39)50(42-28-18-16-26-40(42)46)38-31-29-37(30-32-38)45-48-43(35-21-11-9-12-22-35)47-44(49-45)36-23-13-10-14-24-36/h9-18,21-32H,3-8,19-20,33-34H2,1-2H3.

What are the key properties of 10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dihexylacridine?

10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dihexylacridine has a molecular weight of 656.92 g/mol, XLogP of 12.88, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dihexylacridine is sourced from PubChem (CID 172907478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).