2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;iridium;bis(iridium(3+));tetrakis(2-(3-methylbenzene-6-id-1-yl)pyridine);1-(3-methylbenzene-6-id-1-yl)-3-(trifluoromethyl)-1,2,4-triazole;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

C79H66F6Ir3N13- — CID 158343459

About 2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;iridium;bis(iridium(3+));tetrakis(2-(3-methylbenzene-6-id-1-yl)pyridine);1-(3-methylbenzene-6-id-1-yl)-3-(trifluoromethyl)-1,2,4-triazole;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;iridium;bis(iridium(3+));tetrakis(2-(3-methylbenzene-6-id-1-yl)pyridine);1-(3-methylbenzene-6-id-1-yl)-3-(trifluoromethyl)-1,2,4-triazole;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (PubChem CID 158343459) has the molecular formula C79H66F6Ir3N13- and a molecular weight of 1888.13 g/mol. Its IUPAC name is 2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;iridium;bis(iridium(3+));tetrakis(2-(3-methylbenzene-6-id-1-yl)pyridine);1-(3-methylbenzene-6-id-1-yl)-3-(trifluoromethyl)-1,2,4-triazole;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

Molecular Properties

• Compound Name: 2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;iridium;bis(iridium(3+));tetrakis(2-(3-methylbenzene-6-id-1-yl)pyridine);1-(3-methylbenzene-6-id-1-yl)-3-(trifluoromethyl)-1,2,4-triazole;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
• PubChem CID: 158343459
• Molecular Formula: C79H66F6Ir3N13-
• Molecular Weight: 1888.13 g/mol
• Exact Mass: 1889.44
• IUPAC Name: 2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;iridium;bis(iridium(3+));tetrakis(2-(3-methylbenzene-6-id-1-yl)pyridine);1-(3-methylbenzene-6-id-1-yl)-3-(trifluoromethyl)-1,2,4-triazole;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
• SMILES: CC(C)(C)c1cc(-c2ccccn2)[n-]n1.Cc1cc[c-]c(-c2ccccn2)c1.Cc1cc[c-]c(-c2ccccn2)c1.Cc1cc[c-]c(-c2ccccn2)c1.Cc1cc[c-]c(-c2ccccn2)c1.Cc1cc[c-]c(-n2cnc(C(F)(F)F)n2)c1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir+3].[Ir+3].[Ir]
• InChI: InChI=1S/C12H14N3.4C12H10N.C10H7F3N3.C9H5F3N3.3Ir/c1-12(2,3)11-8-10(14-15-11)9-6-4-5-7-13-9;4*1-10-5-4-6-11(9-10)12-7-2-3-8-13-12;1-7-3-2-4-8(5-7)16-6-14-9(15-16)10(11,12)13;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;;;/h4-8H,1-3H3;4*2-5,7-9H,1H3;2-3,5-6H,1H3;1-5H;;;/q7*-1;;2*+3
• InChIKey: BXDRGGGCVAFFSF-UHFFFAOYSA-N
• XLogP: 18.33
• TPSA: 162.03 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1888.13
LogP ≤ 5	18.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;iridium;bis(iridium(3+));tetrakis(2-(3-methylbenzene-6-id-1-yl)pyridine);1-(3-methylbenzene-6-id-1-yl)-3-(trifluoromethyl)-1,2,4-triazole;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

The IUPAC name of 2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;iridium;bis(iridium(3+));tetrakis(2-(3-methylbenzene-6-id-1-yl)pyridine);1-(3-methylbenzene-6-id-1-yl)-3-(trifluoromethyl)-1,2,4-triazole;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (CID 158343459) is 2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;iridium;bis(iridium(3+));tetrakis(2-(3-methylbenzene-6-id-1-yl)pyridine);1-(3-methylbenzene-6-id-1-yl)-3-(trifluoromethyl)-1,2,4-triazole;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

What is the SMILES notation for 2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;iridium;bis(iridium(3+));tetrakis(2-(3-methylbenzene-6-id-1-yl)pyridine);1-(3-methylbenzene-6-id-1-yl)-3-(trifluoromethyl)-1,2,4-triazole;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

The canonical SMILES for 2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;iridium;bis(iridium(3+));tetrakis(2-(3-methylbenzene-6-id-1-yl)pyridine);1-(3-methylbenzene-6-id-1-yl)-3-(trifluoromethyl)-1,2,4-triazole;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is CC(C)(C)c1cc(-c2ccccn2)[n-]n1.Cc1cc[c-]c(-c2ccccn2)c1.Cc1cc[c-]c(-c2ccccn2)c1.Cc1cc[c-]c(-c2ccccn2)c1.Cc1cc[c-]c(-c2ccccn2)c1.Cc1cc[c-]c(-n2cnc(C(F)(F)F)n2)c1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir+3].[Ir+3].[Ir].

What is the InChIKey of 2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;iridium;bis(iridium(3+));tetrakis(2-(3-methylbenzene-6-id-1-yl)pyridine);1-(3-methylbenzene-6-id-1-yl)-3-(trifluoromethyl)-1,2,4-triazole;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

The InChIKey is BXDRGGGCVAFFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N3.4C12H10N.C10H7F3N3.C9H5F3N3.3Ir/c1-12(2,3)11-8-10(14-15-11)9-6-4-5-7-13-9;4*1-10-5-4-6-11(9-10)12-7-2-3-8-13-12;1-7-3-2-4-8(5-7)16-6-14-9(15-16)10(11,12)13;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;;;/h4-8H,1-3H3;4*2-5,7-9H,1H3;2-3,5-6H,1H3;1-5H;;;/q7*-1;;2*+3.

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

2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;iridium;bis(iridium(3+));tetrakis(2-(3-methylbenzene-6-id-1-yl)pyridine);1-(3-methylbenzene-6-id-1-yl)-3-(trifluoromethyl)-1,2,4-triazole;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine has a molecular weight of 1888.13 g/mol, XLogP of 18.33, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;iridium;bis(iridium(3+));tetrakis(2-(3-methylbenzene-6-id-1-yl)pyridine);1-(3-methylbenzene-6-id-1-yl)-3-(trifluoromethyl)-1,2,4-triazole;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is sourced from PubChem (CID 158343459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).