2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;iridium(3+);propan-2-yl-[propan-2-ylazanidyl(1,2,4-triazol-1-yl)methyl]azanide

C19H22F2IrN7 — CID 153420867

About 2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;iridium(3+);propan-2-yl-[propan-2-ylazanidyl(1,2,4-triazol-1-yl)methyl]azanide

2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;iridium(3+);propan-2-yl-[propan-2-ylazanidyl(1,2,4-triazol-1-yl)methyl]azanide (PubChem CID 153420867) has the molecular formula C19H22F2IrN7 and a molecular weight of 578.65 g/mol. Its IUPAC name is 2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;iridium(3+);propan-2-yl-[propan-2-ylazanidyl(1,2,4-triazol-1-yl)methyl]azanide.

Molecular Properties

• Compound Name: 2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;iridium(3+);propan-2-yl-[propan-2-ylazanidyl(1,2,4-triazol-1-yl)methyl]azanide
• PubChem CID: 153420867
• Molecular Formula: C19H22F2IrN7
• Molecular Weight: 578.65 g/mol
• Exact Mass: 579.15
• IUPAC Name: 2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;iridium(3+);propan-2-yl-[propan-2-ylazanidyl(1,2,4-triazol-1-yl)methyl]azanide
• SMILES: CC(C)[N-]C([N-]C(C)C)n1cncn1.Fc1c[c-]c(-c2ccccn2)c(F)n1.[Ir+3]
• InChI: InChI=1S/C10H5F2N2.C9H17N5.Ir/c11-9-5-4-7(10(12)14-9)8-3-1-2-6-13-8;1-7(2)12-9(13-8(3)4)14-6-10-5-11-14;/h1-3,5-6H;5-9H,1-4H3;/q-1;-2;+3
• InChIKey: JHTNOGOGAZOXEC-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 84.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.65
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;iridium(3+);propan-2-yl-[propan-2-ylazanidyl(1,2,4-triazol-1-yl)methyl]azanide?

The IUPAC name of 2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;iridium(3+);propan-2-yl-[propan-2-ylazanidyl(1,2,4-triazol-1-yl)methyl]azanide (CID 153420867) is 2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;iridium(3+);propan-2-yl-[propan-2-ylazanidyl(1,2,4-triazol-1-yl)methyl]azanide.

What is the SMILES notation for 2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;iridium(3+);propan-2-yl-[propan-2-ylazanidyl(1,2,4-triazol-1-yl)methyl]azanide?

The canonical SMILES for 2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;iridium(3+);propan-2-yl-[propan-2-ylazanidyl(1,2,4-triazol-1-yl)methyl]azanide is CC(C)[N-]C([N-]C(C)C)n1cncn1.Fc1c[c-]c(-c2ccccn2)c(F)n1.[Ir+3].

What is the InChIKey of 2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;iridium(3+);propan-2-yl-[propan-2-ylazanidyl(1,2,4-triazol-1-yl)methyl]azanide?

The InChIKey is JHTNOGOGAZOXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F2N2.C9H17N5.Ir/c11-9-5-4-7(10(12)14-9)8-3-1-2-6-13-8;1-7(2)12-9(13-8(3)4)14-6-10-5-11-14;/h1-3,5-6H;5-9H,1-4H3;/q-1;-2;+3.

What are the key properties of 2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;iridium(3+);propan-2-yl-[propan-2-ylazanidyl(1,2,4-triazol-1-yl)methyl]azanide?

2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;iridium(3+);propan-2-yl-[propan-2-ylazanidyl(1,2,4-triazol-1-yl)methyl]azanide has a molecular weight of 578.65 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;iridium(3+);propan-2-yl-[propan-2-ylazanidyl(1,2,4-triazol-1-yl)methyl]azanide is sourced from PubChem (CID 153420867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).