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

C32H22F8IrN7 — CID 59729592

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

2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium(3+);bis(4-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) (PubChem CID 59729592) has the molecular formula C32H22F8IrN7 and a molecular weight of 848.78 g/mol. Its IUPAC name is 2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium(3+);bis(4-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine).

Molecular Properties

• Compound Name: 2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium(3+);bis(4-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
• PubChem CID: 59729592
• Molecular Formula: C32H22F8IrN7
• Molecular Weight: 848.78 g/mol
• Exact Mass: 849.14
• IUPAC Name: 2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium(3+);bis(4-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
• SMILES: Cc1ccnc(-c2[c-]cc(F)cc2F)c1.Cc1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.Cc1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.[Ir+3]
• InChI: InChI=1S/C12H8F2N.2C10H7F3N3.Ir/c1-8-4-5-15-12(6-8)10-3-2-9(13)7-11(10)14;2*1-6-2-3-14-7(4-6)8-5-9(16-15-8)10(11,12)13;/h2,4-7H,1H3;2*2-5H,1H3;/q3*-1;+3
• InChIKey: PKUIQHYNWYMXHE-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 92.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.78
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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)-4-methylpyridine;iridium(3+);bis(4-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)?

The IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium(3+);bis(4-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) (CID 59729592) is 2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium(3+);bis(4-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine).

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

The canonical SMILES for 2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium(3+);bis(4-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) is Cc1ccnc(-c2[c-]cc(F)cc2F)c1.Cc1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.Cc1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.[Ir+3].

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

The InChIKey is PKUIQHYNWYMXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2N.2C10H7F3N3.Ir/c1-8-4-5-15-12(6-8)10-3-2-9(13)7-11(10)14;2*1-6-2-3-14-7(4-6)8-5-9(16-15-8)10(11,12)13;/h2,4-7H,1H3;2*2-5H,1H3;/q3*-1;+3.

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

2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium(3+);bis(4-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) has a molecular weight of 848.78 g/mol, XLogP of 7.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium(3+);bis(4-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) is sourced from PubChem (CID 59729592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).