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

C22H20F5IrN7-2 — CID 58426403

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

4-tert-butyl-3-(1,1-difluoroethyl)-5-phenyl-1,2,4-triazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (PubChem CID 58426403) has the molecular formula C22H20F5IrN7-2 and a molecular weight of 669.66 g/mol. Its IUPAC name is 4-tert-butyl-3-(1,1-difluoroethyl)-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: 4-tert-butyl-3-(1,1-difluoroethyl)-5-phenyl-1,2,4-triazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
• PubChem CID: 58426403
• Molecular Formula: C22H20F5IrN7-2
• Molecular Weight: 669.66 g/mol
• Exact Mass: 670.13
• IUPAC Name: 4-tert-butyl-3-(1,1-difluoroethyl)-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)n1C(C)(C)C.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir]
• InChI: InChI=1S/C14H16F2N3.C8H4F3N4.Ir/c1-13(2,3)19-11(10-8-6-5-7-9-10)17-18-12(19)14(4,15)16;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;/h5-8H,1-4H3;1-4H;/q2*-1
• InChIKey: LEXKOHZHFVNINL-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 83.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.66
LogP ≤ 5	5.12
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 4-tert-butyl-3-(1,1-difluoroethyl)-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 4-tert-butyl-3-(1,1-difluoroethyl)-5-phenyl-1,2,4-triazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (CID 58426403) is 4-tert-butyl-3-(1,1-difluoroethyl)-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 4-tert-butyl-3-(1,1-difluoroethyl)-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 4-tert-butyl-3-(1,1-difluoroethyl)-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)n1C(C)(C)C.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir].

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

The InChIKey is LEXKOHZHFVNINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N3.C8H4F3N4.Ir/c1-13(2,3)19-11(10-8-6-5-7-9-10)17-18-12(19)14(4,15)16;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;/h5-8H,1-4H3;1-4H;/q2*-1;.

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

4-tert-butyl-3-(1,1-difluoroethyl)-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 669.66 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-3-(1,1-difluoroethyl)-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 58426403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).