2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;1-methyl-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]imidazole

C19H13F5IrN5- — CID 58898666

About 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;1-methyl-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]imidazole

2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;1-methyl-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]imidazole (PubChem CID 58898666) has the molecular formula C19H13F5IrN5- and a molecular weight of 598.56 g/mol. Its IUPAC name is 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;1-methyl-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]imidazole.

Molecular Properties

• Compound Name: 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;1-methyl-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]imidazole
• PubChem CID: 58898666
• Molecular Formula: C19H13F5IrN5-
• Molecular Weight: 598.56 g/mol
• Exact Mass: 599.07
• IUPAC Name: 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;1-methyl-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]imidazole
• SMILES: Cn1ccnc1-c1cc(C(F)(F)F)[nH]n1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir]
• InChI: InChI=1S/C11H6F2N.C8H7F3N4.Ir/c12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-15-3-2-12-7(15)5-4-6(14-13-5)8(9,10)11;/h1-4,6-7H;2-4H,1H3,(H,13,14);/q-1
• InChIKey: PWVZLJXCSXWDEA-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 59.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.56
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;1-methyl-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]imidazole?

The IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;1-methyl-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]imidazole (CID 58898666) is 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;1-methyl-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]imidazole.

What is the SMILES notation for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;1-methyl-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]imidazole?

The canonical SMILES for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;1-methyl-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]imidazole is Cn1ccnc1-c1cc(C(F)(F)F)[nH]n1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir].

What is the InChIKey of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;1-methyl-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]imidazole?

The InChIKey is PWVZLJXCSXWDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F2N.C8H7F3N4.Ir/c12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-15-3-2-12-7(15)5-4-6(14-13-5)8(9,10)11;/h1-4,6-7H;2-4H,1H3,(H,13,14);/q-1;;.

What are the key properties of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;1-methyl-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]imidazole?

2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;1-methyl-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]imidazole has a molecular weight of 598.56 g/mol, XLogP of 4.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;1-methyl-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]imidazole is sourced from PubChem (CID 58898666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).