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

C22H10F10IrN4-2 — CID 20807176

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

2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;5-fluoro-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;iridium (PubChem CID 20807176) has the molecular formula C22H10F10IrN4-2 and a molecular weight of 712.55 g/mol. Its IUPAC name is 2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;5-fluoro-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;iridium.

Molecular Properties

• Compound Name: 2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;5-fluoro-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;iridium
• PubChem CID: 20807176
• Molecular Formula: C22H10F10IrN4-2
• Molecular Weight: 712.55 g/mol
• Exact Mass: 713.04
• IUPAC Name: 2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;5-fluoro-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;iridium
• SMILES: FC(F)(F)c1c[c-]c(-c2ccccn2)c(C(F)(F)F)c1.Fc1ccc(-c2cc(C(F)(F)F)n[n-]2)nc1.[Ir]
• InChI: InChI=1S/C13H6F6N.C9H4F4N3.Ir/c14-12(15,16)8-4-5-9(10(7-8)13(17,18)19)11-3-1-2-6-20-11;10-5-1-2-6(14-4-5)7-3-8(16-15-7)9(11,12)13;/h1-4,6-7H;1-4H;/q2*-1
• InChIKey: CGZSDKDXZQAKBR-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 52.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.55
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;5-fluoro-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;iridium?

The IUPAC name of 2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;5-fluoro-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;iridium (CID 20807176) is 2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;5-fluoro-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;iridium.

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

The canonical SMILES for 2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;5-fluoro-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;iridium is FC(F)(F)c1c[c-]c(-c2ccccn2)c(C(F)(F)F)c1.Fc1ccc(-c2cc(C(F)(F)F)n[n-]2)nc1.[Ir].

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

The InChIKey is CGZSDKDXZQAKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F6N.C9H4F4N3.Ir/c14-12(15,16)8-4-5-9(10(7-8)13(17,18)19)11-3-1-2-6-20-11;10-5-1-2-6(14-4-5)7-3-8(16-15-7)9(11,12)13;/h1-4,6-7H;1-4H;/q2*-1;.

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

2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;5-fluoro-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;iridium has a molecular weight of 712.55 g/mol, XLogP of 6.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;5-fluoro-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;iridium is sourced from PubChem (CID 20807176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).