iridium;2-methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,4-oxadiazole;4-pyridin-2-ylbenzene-5-ide-1-carbonitrile

C19H11F3IrN6O-2 — CID 20807338

About iridium;2-methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,4-oxadiazole;4-pyridin-2-ylbenzene-5-ide-1-carbonitrile

iridium;2-methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,4-oxadiazole;4-pyridin-2-ylbenzene-5-ide-1-carbonitrile (PubChem CID 20807338) has the molecular formula C19H11F3IrN6O-2 and a molecular weight of 588.55 g/mol. Its IUPAC name is iridium;2-methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,4-oxadiazole;4-pyridin-2-ylbenzene-5-ide-1-carbonitrile.

Molecular Properties

• Compound Name: iridium;2-methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,4-oxadiazole;4-pyridin-2-ylbenzene-5-ide-1-carbonitrile
• PubChem CID: 20807338
• Molecular Formula: C19H11F3IrN6O-2
• Molecular Weight: 588.55 g/mol
• Exact Mass: 589.06
• IUPAC Name: iridium;2-methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,4-oxadiazole;4-pyridin-2-ylbenzene-5-ide-1-carbonitrile
• SMILES: Cc1nnc(-c2cc(C(F)(F)F)n[n-]2)o1.N#Cc1c[c-]c(-c2ccccn2)cc1.[Ir]
• InChI: InChI=1S/C12H7N2.C7H4F3N4O.Ir/c13-9-10-4-6-11(7-5-10)12-3-1-2-8-14-12;1-3-11-14-6(15-3)4-2-5(13-12-4)7(8,9)10;/h1-6,8H;2H,1H3;/q2*-1
• InChIKey: IKFRBULZNJMFIB-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 102.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.55
LogP ≤ 5	3.83
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 iridium;2-methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,4-oxadiazole;4-pyridin-2-ylbenzene-5-ide-1-carbonitrile?

The IUPAC name of iridium;2-methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,4-oxadiazole;4-pyridin-2-ylbenzene-5-ide-1-carbonitrile (CID 20807338) is iridium;2-methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,4-oxadiazole;4-pyridin-2-ylbenzene-5-ide-1-carbonitrile.

What is the SMILES notation for iridium;2-methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,4-oxadiazole;4-pyridin-2-ylbenzene-5-ide-1-carbonitrile?

The canonical SMILES for iridium;2-methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,4-oxadiazole;4-pyridin-2-ylbenzene-5-ide-1-carbonitrile is Cc1nnc(-c2cc(C(F)(F)F)n[n-]2)o1.N#Cc1c[c-]c(-c2ccccn2)cc1.[Ir].

What is the InChIKey of iridium;2-methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,4-oxadiazole;4-pyridin-2-ylbenzene-5-ide-1-carbonitrile?

The InChIKey is IKFRBULZNJMFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N2.C7H4F3N4O.Ir/c13-9-10-4-6-11(7-5-10)12-3-1-2-8-14-12;1-3-11-14-6(15-3)4-2-5(13-12-4)7(8,9)10;/h1-6,8H;2H,1H3;/q2*-1;.

What are the key properties of iridium;2-methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,4-oxadiazole;4-pyridin-2-ylbenzene-5-ide-1-carbonitrile?

iridium;2-methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,4-oxadiazole;4-pyridin-2-ylbenzene-5-ide-1-carbonitrile has a molecular weight of 588.55 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;2-methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,4-oxadiazole;4-pyridin-2-ylbenzene-5-ide-1-carbonitrile is sourced from PubChem (CID 20807338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).