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

C27H22F5IrN7-2 — CID 58426468

About 3-(1,1-difluoropentyl)-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-difluoropentyl)-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 58426468) has the molecular formula C27H22F5IrN7-2 and a molecular weight of 731.73 g/mol. Its IUPAC name is 3-(1,1-difluoropentyl)-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-difluoropentyl)-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: 58426468
• Molecular Formula: C27H22F5IrN7-2
• Molecular Weight: 731.73 g/mol
• Exact Mass: 732.15
• IUPAC Name: 3-(1,1-difluoropentyl)-4-phenyl-5-phenyl-1,2,4-triazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
• SMILES: CCCCC(F)(F)c1nnc(-c2[c-]cccc2)n1-c1ccccc1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir]
• InChI: InChI=1S/C19H18F2N3.C8H4F3N4.Ir/c1-2-3-14-19(20,21)18-23-22-17(15-10-6-4-7-11-15)24(18)16-12-8-5-9-13-16;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;/h4-10,12-13H,2-3,14H2,1H3;1-4H;/q2*-1
• InChIKey: DCPYHMADLLPKHI-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 83.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.73
LogP ≤ 5	6.53
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-difluoropentyl)-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-difluoropentyl)-4-phenyl-5-phenyl-1,2,4-triazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (CID 58426468) is 3-(1,1-difluoropentyl)-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-difluoropentyl)-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-difluoropentyl)-4-phenyl-5-phenyl-1,2,4-triazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is CCCCC(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-difluoropentyl)-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 DCPYHMADLLPKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N3.C8H4F3N4.Ir/c1-2-3-14-19(20,21)18-23-22-17(15-10-6-4-7-11-15)24(18)16-12-8-5-9-13-16;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;/h4-10,12-13H,2-3,14H2,1H3;1-4H;/q2*-1;.

What are the key properties of 3-(1,1-difluoropentyl)-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-difluoropentyl)-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 731.73 g/mol, XLogP of 6.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,1-difluoropentyl)-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 58426468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).