2,4-dipyridin-4-yl-6-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]-1,3,5-triazine

C49H31N5 — CID 118014097

About 2,4-dipyridin-4-yl-6-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]-1,3,5-triazine

2,4-dipyridin-4-yl-6-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]-1,3,5-triazine (PubChem CID 118014097) has the molecular formula C49H31N5 and a molecular weight of 689.82 g/mol. Its IUPAC name is 2,4-dipyridin-4-yl-6-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2,4-dipyridin-4-yl-6-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]-1,3,5-triazine
• PubChem CID: 118014097
• Molecular Formula: C49H31N5
• Molecular Weight: 689.82 g/mol
• Exact Mass: 689.26
• IUPAC Name: 2,4-dipyridin-4-yl-6-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]-1,3,5-triazine
• SMILES: c1cc(-c2cccc(-c3ccc4c5ccccc5c5ccccc5c4c3)c2)cc(-c2cccc(-c3nc(-c4ccncc4)nc(-c4ccncc4)n3)c2)c1
• InChI: InChI=1S/C49H31N5/c1-2-16-43-41(14-1)42-15-3-4-17-44(42)46-31-39(18-19-45(43)46)37-11-6-9-35(29-37)34-8-5-10-36(28-34)38-12-7-13-40(30-38)49-53-47(32-20-24-50-25-21-32)52-48(54-49)33-22-26-51-27-23-33/h1-31H
• InChIKey: VHMYAVYFBLHXCU-UHFFFAOYSA-N
• XLogP: 12.12
• TPSA: 64.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.82
LogP ≤ 5	12.12
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 2,4-dipyridin-4-yl-6-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]-1,3,5-triazine?

The IUPAC name of 2,4-dipyridin-4-yl-6-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]-1,3,5-triazine (CID 118014097) is 2,4-dipyridin-4-yl-6-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]-1,3,5-triazine.

What is the SMILES notation for 2,4-dipyridin-4-yl-6-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]-1,3,5-triazine?

The canonical SMILES for 2,4-dipyridin-4-yl-6-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]-1,3,5-triazine is c1cc(-c2cccc(-c3ccc4c5ccccc5c5ccccc5c4c3)c2)cc(-c2cccc(-c3nc(-c4ccncc4)nc(-c4ccncc4)n3)c2)c1.

What is the InChIKey of 2,4-dipyridin-4-yl-6-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]-1,3,5-triazine?

The InChIKey is VHMYAVYFBLHXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N5/c1-2-16-43-41(14-1)42-15-3-4-17-44(42)46-31-39(18-19-45(43)46)37-11-6-9-35(29-37)34-8-5-10-36(28-34)38-12-7-13-40(30-38)49-53-47(32-20-24-50-25-21-32)52-48(54-49)33-22-26-51-27-23-33/h1-31H.

What are the key properties of 2,4-dipyridin-4-yl-6-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]-1,3,5-triazine?

2,4-dipyridin-4-yl-6-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]-1,3,5-triazine has a molecular weight of 689.82 g/mol, XLogP of 12.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dipyridin-4-yl-6-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]-1,3,5-triazine is sourced from PubChem (CID 118014097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).