2,9-bis[5,6-bis(4-fluorophenyl)-1,2,4-triazin-3-yl]-1,10-phenanthroline

C42H22F4N8 — CID 139229465

About 2,9-bis[5,6-bis(4-fluorophenyl)-1,2,4-triazin-3-yl]-1,10-phenanthroline

2,9-bis[5,6-bis(4-fluorophenyl)-1,2,4-triazin-3-yl]-1,10-phenanthroline (PubChem CID 139229465) has the molecular formula C42H22F4N8 and a molecular weight of 714.69 g/mol. Its IUPAC name is 2,9-bis[5,6-bis(4-fluorophenyl)-1,2,4-triazin-3-yl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2,9-bis[5,6-bis(4-fluorophenyl)-1,2,4-triazin-3-yl]-1,10-phenanthroline
• PubChem CID: 139229465
• Molecular Formula: C42H22F4N8
• Molecular Weight: 714.69 g/mol
• Exact Mass: 714.19
• IUPAC Name: 2,9-bis[5,6-bis(4-fluorophenyl)-1,2,4-triazin-3-yl]-1,10-phenanthroline
• SMILES: Fc1ccc(-c2nnc(-c3ccc4ccc5ccc(-c6nnc(-c7ccc(F)cc7)c(-c7ccc(F)cc7)n6)nc5c4n3)nc2-c2ccc(F)cc2)cc1
• InChI: InChI=1S/C42H22F4N8/c43-29-13-3-25(4-14-29)37-39(27-7-17-31(45)18-8-27)51-53-41(49-37)33-21-11-23-1-2-24-12-22-34(48-36(24)35(23)47-33)42-50-38(26-5-15-30(44)16-6-26)40(52-54-42)28-9-19-32(46)20-10-28/h1-22H
• InChIKey: UKGAIZWLLGVLPG-UHFFFAOYSA-N
• XLogP: 9.71
• TPSA: 103.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.69
LogP ≤ 5	9.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,9-bis[5,6-bis(4-fluorophenyl)-1,2,4-triazin-3-yl]-1,10-phenanthroline?

The IUPAC name of 2,9-bis[5,6-bis(4-fluorophenyl)-1,2,4-triazin-3-yl]-1,10-phenanthroline (CID 139229465) is 2,9-bis[5,6-bis(4-fluorophenyl)-1,2,4-triazin-3-yl]-1,10-phenanthroline.

What is the SMILES notation for 2,9-bis[5,6-bis(4-fluorophenyl)-1,2,4-triazin-3-yl]-1,10-phenanthroline?

The canonical SMILES for 2,9-bis[5,6-bis(4-fluorophenyl)-1,2,4-triazin-3-yl]-1,10-phenanthroline is Fc1ccc(-c2nnc(-c3ccc4ccc5ccc(-c6nnc(-c7ccc(F)cc7)c(-c7ccc(F)cc7)n6)nc5c4n3)nc2-c2ccc(F)cc2)cc1.

What is the InChIKey of 2,9-bis[5,6-bis(4-fluorophenyl)-1,2,4-triazin-3-yl]-1,10-phenanthroline?

The InChIKey is UKGAIZWLLGVLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H22F4N8/c43-29-13-3-25(4-14-29)37-39(27-7-17-31(45)18-8-27)51-53-41(49-37)33-21-11-23-1-2-24-12-22-34(48-36(24)35(23)47-33)42-50-38(26-5-15-30(44)16-6-26)40(52-54-42)28-9-19-32(46)20-10-28/h1-22H.

What are the key properties of 2,9-bis[5,6-bis(4-fluorophenyl)-1,2,4-triazin-3-yl]-1,10-phenanthroline?

2,9-bis[5,6-bis(4-fluorophenyl)-1,2,4-triazin-3-yl]-1,10-phenanthroline has a molecular weight of 714.69 g/mol, XLogP of 9.71, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,9-bis[5,6-bis(4-fluorophenyl)-1,2,4-triazin-3-yl]-1,10-phenanthroline is sourced from PubChem (CID 139229465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).