5-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline

C40H28N6 — CID 159356699

About 5-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline

5-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline (PubChem CID 159356699) has the molecular formula C40H28N6 and a molecular weight of 592.71 g/mol. Its IUPAC name is 5-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 5-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline
• PubChem CID: 159356699
• Molecular Formula: C40H28N6
• Molecular Weight: 592.71 g/mol
• Exact Mass: 592.24
• IUPAC Name: 5-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline
• SMILES: Cc1ccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cc4cccnc4c4ncccc34)c2)c(C)n1
• InChI: InChI=1S/C40H28N6/c1-25-17-18-33(26(2)43-25)30-21-31(35-24-29-15-9-19-41-36(29)37-34(35)16-10-20-42-37)23-32(22-30)40-45-38(27-11-5-3-6-12-27)44-39(46-40)28-13-7-4-8-14-28/h3-24H,1-2H3
• InChIKey: FFXCCIZAKDYLLY-UHFFFAOYSA-N
• XLogP: 9.31
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.71
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline (CID 159356699) is 5-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline.

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

The canonical SMILES for 5-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline is Cc1ccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cc4cccnc4c4ncccc34)c2)c(C)n1.

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

The InChIKey is FFXCCIZAKDYLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28N6/c1-25-17-18-33(26(2)43-25)30-21-31(35-24-29-15-9-19-41-36(29)37-34(35)16-10-20-42-37)23-32(22-30)40-45-38(27-11-5-3-6-12-27)44-39(46-40)28-13-7-4-8-14-28/h3-24H,1-2H3.

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

5-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline has a molecular weight of 592.71 g/mol, XLogP of 9.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline is sourced from PubChem (CID 159356699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).