1-[[3-fluoro-2-methanidyl-6-(trifluoromethyl)phenyl]methyl]pyrazole;1-[(5-fluoro-2-methylbenzene-6-id-1-yl)methyl]pyrazole;iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

C32H24F8IrN7 — CID 58567856

About 1-[[3-fluoro-2-methanidyl-6-(trifluoromethyl)phenyl]methyl]pyrazole;1-[(5-fluoro-2-methylbenzene-6-id-1-yl)methyl]pyrazole;iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

1-[[3-fluoro-2-methanidyl-6-(trifluoromethyl)phenyl]methyl]pyrazole;1-[(5-fluoro-2-methylbenzene-6-id-1-yl)methyl]pyrazole;iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (PubChem CID 58567856) has the molecular formula C32H24F8IrN7 and a molecular weight of 850.79 g/mol. Its IUPAC name is 1-[[3-fluoro-2-methanidyl-6-(trifluoromethyl)phenyl]methyl]pyrazole;1-[(5-fluoro-2-methylbenzene-6-id-1-yl)methyl]pyrazole;iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

Molecular Properties

• Compound Name: 1-[[3-fluoro-2-methanidyl-6-(trifluoromethyl)phenyl]methyl]pyrazole;1-[(5-fluoro-2-methylbenzene-6-id-1-yl)methyl]pyrazole;iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
• PubChem CID: 58567856
• Molecular Formula: C32H24F8IrN7
• Molecular Weight: 850.79 g/mol
• Exact Mass: 851.16
• IUPAC Name: 1-[[3-fluoro-2-methanidyl-6-(trifluoromethyl)phenyl]methyl]pyrazole;1-[(5-fluoro-2-methylbenzene-6-id-1-yl)methyl]pyrazole;iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
• SMILES: Cc1ccc(F)[c-]c1Cn1cccn1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[CH2-]c1c(F)ccc(C(F)(F)F)c1Cn1cccn1.[Ir+3]
• InChI: InChI=1S/C12H9F4N2.C11H10FN2.C9H5F3N3.Ir/c1-8-9(7-18-6-2-5-17-18)10(12(14,15)16)3-4-11(8)13;1-9-3-4-11(12)7-10(9)8-14-6-2-5-13-14;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h2-6H,1,7H2;2-6H,8H2,1H3;1-5H;/q3*-1;+3
• InChIKey: ZPTRMIBLNGBZBD-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 75.52 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.79
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[3-fluoro-2-methanidyl-6-(trifluoromethyl)phenyl]methyl]pyrazole;1-[(5-fluoro-2-methylbenzene-6-id-1-yl)methyl]pyrazole;iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

The IUPAC name of 1-[[3-fluoro-2-methanidyl-6-(trifluoromethyl)phenyl]methyl]pyrazole;1-[(5-fluoro-2-methylbenzene-6-id-1-yl)methyl]pyrazole;iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (CID 58567856) is 1-[[3-fluoro-2-methanidyl-6-(trifluoromethyl)phenyl]methyl]pyrazole;1-[(5-fluoro-2-methylbenzene-6-id-1-yl)methyl]pyrazole;iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

What is the SMILES notation for 1-[[3-fluoro-2-methanidyl-6-(trifluoromethyl)phenyl]methyl]pyrazole;1-[(5-fluoro-2-methylbenzene-6-id-1-yl)methyl]pyrazole;iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

The canonical SMILES for 1-[[3-fluoro-2-methanidyl-6-(trifluoromethyl)phenyl]methyl]pyrazole;1-[(5-fluoro-2-methylbenzene-6-id-1-yl)methyl]pyrazole;iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is Cc1ccc(F)[c-]c1Cn1cccn1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[CH2-]c1c(F)ccc(C(F)(F)F)c1Cn1cccn1.[Ir+3].

What is the InChIKey of 1-[[3-fluoro-2-methanidyl-6-(trifluoromethyl)phenyl]methyl]pyrazole;1-[(5-fluoro-2-methylbenzene-6-id-1-yl)methyl]pyrazole;iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

The InChIKey is ZPTRMIBLNGBZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F4N2.C11H10FN2.C9H5F3N3.Ir/c1-8-9(7-18-6-2-5-17-18)10(12(14,15)16)3-4-11(8)13;1-9-3-4-11(12)7-10(9)8-14-6-2-5-13-14;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h2-6H,1,7H2;2-6H,8H2,1H3;1-5H;/q3*-1;+3.

What are the key properties of 1-[[3-fluoro-2-methanidyl-6-(trifluoromethyl)phenyl]methyl]pyrazole;1-[(5-fluoro-2-methylbenzene-6-id-1-yl)methyl]pyrazole;iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

1-[[3-fluoro-2-methanidyl-6-(trifluoromethyl)phenyl]methyl]pyrazole;1-[(5-fluoro-2-methylbenzene-6-id-1-yl)methyl]pyrazole;iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine has a molecular weight of 850.79 g/mol, XLogP of 7.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-fluoro-2-methanidyl-6-(trifluoromethyl)phenyl]methyl]pyrazole;1-[(5-fluoro-2-methylbenzene-6-id-1-yl)methyl]pyrazole;iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is sourced from PubChem (CID 58567856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).