4-tert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;1-[(2,4-difluorobenzene-6-id-1-yl)methyl]-2-methanidylpyrazol-2-ium;1-[(2,4-difluorobenzene-6-id-1-yl)methyl]pyrazole;iridium

C34H29F7IrN7-3 — CID 58567850

About 4-tert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;1-[(2,4-difluorobenzene-6-id-1-yl)methyl]-2-methanidylpyrazol-2-ium;1-[(2,4-difluorobenzene-6-id-1-yl)methyl]pyrazole;iridium

4-tert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;1-[(2,4-difluorobenzene-6-id-1-yl)methyl]-2-methanidylpyrazol-2-ium;1-[(2,4-difluorobenzene-6-id-1-yl)methyl]pyrazole;iridium (PubChem CID 58567850) has the molecular formula C34H29F7IrN7-3 and a molecular weight of 860.86 g/mol. Its IUPAC name is 4-tert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;1-[(2,4-difluorobenzene-6-id-1-yl)methyl]-2-methanidylpyrazol-2-ium;1-[(2,4-difluorobenzene-6-id-1-yl)methyl]pyrazole;iridium.

Molecular Properties

• Compound Name: 4-tert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;1-[(2,4-difluorobenzene-6-id-1-yl)methyl]-2-methanidylpyrazol-2-ium;1-[(2,4-difluorobenzene-6-id-1-yl)methyl]pyrazole;iridium
• PubChem CID: 58567850
• Molecular Formula: C34H29F7IrN7-3
• Molecular Weight: 860.86 g/mol
• Exact Mass: 861.20
• IUPAC Name: 4-tert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;1-[(2,4-difluorobenzene-6-id-1-yl)methyl]-2-methanidylpyrazol-2-ium;1-[(2,4-difluorobenzene-6-id-1-yl)methyl]pyrazole;iridium
• SMILES: CC(C)(C)c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.Fc1c[c-]c(Cn2cccn2)c(F)c1.[CH2-][n+]1cccn1Cc1[c-]cc(F)cc1F.[Ir]
• InChI: InChI=1S/C13H13F3N3.C11H9F2N2.C10H7F2N2.Ir/c1-12(2,3)8-4-5-17-9(6-8)10-7-11(19-18-10)13(14,15)16;1-14-5-2-6-15(14)8-9-3-4-10(12)7-11(9)13;11-9-3-2-8(10(12)6-9)7-14-5-1-4-13-14;/h4-7H,1-3H3;2,4-7H,1,8H2;1,3-6H,7H2;/q3*-1
• InChIKey: POFKTXTWQFXGKM-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 66.51 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.86
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-tert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;1-[(2,4-difluorobenzene-6-id-1-yl)methyl]-2-methanidylpyrazol-2-ium;1-[(2,4-difluorobenzene-6-id-1-yl)methyl]pyrazole;iridium (CID 58567850) is 4-tert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;1-[(2,4-difluorobenzene-6-id-1-yl)methyl]-2-methanidylpyrazol-2-ium;1-[(2,4-difluorobenzene-6-id-1-yl)methyl]pyrazole;iridium.

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

The canonical SMILES for 4-tert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;1-[(2,4-difluorobenzene-6-id-1-yl)methyl]-2-methanidylpyrazol-2-ium;1-[(2,4-difluorobenzene-6-id-1-yl)methyl]pyrazole;iridium is CC(C)(C)c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.Fc1c[c-]c(Cn2cccn2)c(F)c1.[CH2-][n+]1cccn1Cc1[c-]cc(F)cc1F.[Ir].

What is the InChIKey of 4-tert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;1-[(2,4-difluorobenzene-6-id-1-yl)methyl]-2-methanidylpyrazol-2-ium;1-[(2,4-difluorobenzene-6-id-1-yl)methyl]pyrazole;iridium?

The InChIKey is POFKTXTWQFXGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N3.C11H9F2N2.C10H7F2N2.Ir/c1-12(2,3)8-4-5-17-9(6-8)10-7-11(19-18-10)13(14,15)16;1-14-5-2-6-15(14)8-9-3-4-10(12)7-11(9)13;11-9-3-2-8(10(12)6-9)7-14-5-1-4-13-14;/h4-7H,1-3H3;2,4-7H,1,8H2;1,3-6H,7H2;/q3*-1;.

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

4-tert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;1-[(2,4-difluorobenzene-6-id-1-yl)methyl]-2-methanidylpyrazol-2-ium;1-[(2,4-difluorobenzene-6-id-1-yl)methyl]pyrazole;iridium has a molecular weight of 860.86 g/mol, XLogP of 6.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;1-[(2,4-difluorobenzene-6-id-1-yl)methyl]-2-methanidylpyrazol-2-ium;1-[(2,4-difluorobenzene-6-id-1-yl)methyl]pyrazole;iridium is sourced from PubChem (CID 58567850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).