3-(1,1-difluoroethyl)-4-phenyl-5-phenyl-1,2,4-triazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

C24H16F5IrN7-2 — CID 58426438

About 3-(1,1-difluoroethyl)-4-phenyl-5-phenyl-1,2,4-triazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

3-(1,1-difluoroethyl)-4-phenyl-5-phenyl-1,2,4-triazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (PubChem CID 58426438) has the molecular formula C24H16F5IrN7-2 and a molecular weight of 689.65 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-4-phenyl-5-phenyl-1,2,4-triazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.

Molecular Properties

• Compound Name: 3-(1,1-difluoroethyl)-4-phenyl-5-phenyl-1,2,4-triazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
• PubChem CID: 58426438
• Molecular Formula: C24H16F5IrN7-2
• Molecular Weight: 689.65 g/mol
• Exact Mass: 690.10
• IUPAC Name: 3-(1,1-difluoroethyl)-4-phenyl-5-phenyl-1,2,4-triazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
• SMILES: CC(F)(F)c1nnc(-c2[c-]cccc2)n1-c1ccccc1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir]
• InChI: InChI=1S/C16H12F2N3.C8H4F3N4.Ir/c1-16(17,18)15-20-19-14(12-8-4-2-5-9-12)21(15)13-10-6-3-7-11-13;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;/h2-8,10-11H,1H3;1-4H;/q2*-1
• InChIKey: HUDUQIGEMDQWKI-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 83.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.65
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-4-phenyl-5-phenyl-1,2,4-triazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

The IUPAC name of 3-(1,1-difluoroethyl)-4-phenyl-5-phenyl-1,2,4-triazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (CID 58426438) is 3-(1,1-difluoroethyl)-4-phenyl-5-phenyl-1,2,4-triazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.

What is the SMILES notation for 3-(1,1-difluoroethyl)-4-phenyl-5-phenyl-1,2,4-triazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

The canonical SMILES for 3-(1,1-difluoroethyl)-4-phenyl-5-phenyl-1,2,4-triazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is CC(F)(F)c1nnc(-c2[c-]cccc2)n1-c1ccccc1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir].

What is the InChIKey of 3-(1,1-difluoroethyl)-4-phenyl-5-phenyl-1,2,4-triazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

The InChIKey is HUDUQIGEMDQWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N3.C8H4F3N4.Ir/c1-16(17,18)15-20-19-14(12-8-4-2-5-9-12)21(15)13-10-6-3-7-11-13;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;/h2-8,10-11H,1H3;1-4H;/q2*-1;.

What are the key properties of 3-(1,1-difluoroethyl)-4-phenyl-5-phenyl-1,2,4-triazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

3-(1,1-difluoroethyl)-4-phenyl-5-phenyl-1,2,4-triazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine has a molecular weight of 689.65 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,1-difluoroethyl)-4-phenyl-5-phenyl-1,2,4-triazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is sourced from PubChem (CID 58426438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).