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

C31H20F8IrN7 — CID 59729586

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

2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium(3+);bis(4-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) (PubChem CID 59729586) has the molecular formula C31H20F8IrN7 and a molecular weight of 834.75 g/mol. Its IUPAC name is 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;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)pyridine;iridium(3+);bis(4-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
• PubChem CID: 59729586
• Molecular Formula: C31H20F8IrN7
• Molecular Weight: 834.75 g/mol
• Exact Mass: 835.13
• IUPAC Name: 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium(3+);bis(4-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
• SMILES: Cc1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.Cc1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir+3]
• InChI: InChI=1S/C11H6F2N.2C10H7F3N3.Ir/c12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;2*1-6-2-3-14-7(4-6)8-5-9(16-15-8)10(11,12)13;/h1-4,6-7H;2*2-5H,1H3;/q3*-1;+3
• InChIKey: NNDSDZHKLJFQDF-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 92.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.75
LogP ≤ 5	7.68
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)pyridine;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)pyridine;iridium(3+);bis(4-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) (CID 59729586) is 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;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)pyridine;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)pyridine;iridium(3+);bis(4-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) is Cc1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.Cc1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir+3].

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

The InChIKey is NNDSDZHKLJFQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F2N.2C10H7F3N3.Ir/c12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;2*1-6-2-3-14-7(4-6)8-5-9(16-15-8)10(11,12)13;/h1-4,6-7H;2*2-5H,1H3;/q3*-1;+3.

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

2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium(3+);bis(4-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) has a molecular weight of 834.75 g/mol, XLogP of 7.68, 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)pyridine;iridium(3+);bis(4-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) is sourced from PubChem (CID 59729586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).