2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tris(6-(2H-dibenzofuran-2-id-3-yl)pyrido[2,3-b]pyrazine);tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium

C89H65F3Ir3N19O3-3 — CID 157398628

About 2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tris(6-(2H-dibenzofuran-2-id-3-yl)pyrido[2,3-b]pyrazine);tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium

2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tris(6-(2H-dibenzofuran-2-id-3-yl)pyrido[2,3-b]pyrazine);tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium (PubChem CID 157398628) has the molecular formula C89H65F3Ir3N19O3-3 and a molecular weight of 2082.27 g/mol. Its IUPAC name is 2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tris(6-(2H-dibenzofuran-2-id-3-yl)pyrido[2,3-b]pyrazine);tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium.

Molecular Properties

• Compound Name: 2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tris(6-(2H-dibenzofuran-2-id-3-yl)pyrido[2,3-b]pyrazine);tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium
• PubChem CID: 157398628
• Molecular Formula: C89H65F3Ir3N19O3-3
• Molecular Weight: 2082.27 g/mol
• Exact Mass: 2083.44
• IUPAC Name: 2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tris(6-(2H-dibenzofuran-2-id-3-yl)pyrido[2,3-b]pyrazine);tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium
• SMILES: C[n+]1ccccc1-c1cc(C(C)(C)C)n[n-]1.C[n+]1ccccc1-c1nc(C(F)(F)F)n[n-]1.Cc1cc(-c2cccc[n+]2C)[n-]n1.[Ir].[Ir].[Ir].[c-]1cc2c(cc1-c1ccc3nccnc3n1)oc1ccccc12.[c-]1cc2c(cc1-c1ccc3nccnc3n1)oc1ccccc12.[c-]1cc2c(cc1-c1ccc3nccnc3n1)oc1ccccc12
• InChI: InChI=1S/3C19H10N3O.C13H17N3.C10H11N3.C9H7F3N4.3Ir/c3*1-2-4-17-13(3-1)14-6-5-12(11-18(14)23-17)15-7-8-16-19(22-15)21-10-9-20-16;1-13(2,3)12-9-10(14-15-12)11-7-5-6-8-16(11)4;1-8-7-9(12-11-8)10-5-3-4-6-13(10)2;1-16-5-3-2-4-6(16)7-13-8(15-14-7)9(10,11)12;;;/h3*1-4,6-11H;5-9H,1-4H3;3-7H,1-2H3;2-5H,1H3;;;/q3*-1
• InChIKey: CHFGOQFAVLKXNY-UHFFFAOYSA-N
• XLogP: 16.78
• TPSA: 260.93 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2082.27
LogP ≤ 5	16.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

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 2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tris(6-(2H-dibenzofuran-2-id-3-yl)pyrido[2,3-b]pyrazine);tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium?

The IUPAC name of 2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tris(6-(2H-dibenzofuran-2-id-3-yl)pyrido[2,3-b]pyrazine);tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium (CID 157398628) is 2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tris(6-(2H-dibenzofuran-2-id-3-yl)pyrido[2,3-b]pyrazine);tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium.

What is the SMILES notation for 2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tris(6-(2H-dibenzofuran-2-id-3-yl)pyrido[2,3-b]pyrazine);tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium?

The canonical SMILES for 2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tris(6-(2H-dibenzofuran-2-id-3-yl)pyrido[2,3-b]pyrazine);tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium is C[n+]1ccccc1-c1cc(C(C)(C)C)n[n-]1.C[n+]1ccccc1-c1nc(C(F)(F)F)n[n-]1.Cc1cc(-c2cccc[n+]2C)[n-]n1.[Ir].[Ir].[Ir].[c-]1cc2c(cc1-c1ccc3nccnc3n1)oc1ccccc12.[c-]1cc2c(cc1-c1ccc3nccnc3n1)oc1ccccc12.[c-]1cc2c(cc1-c1ccc3nccnc3n1)oc1ccccc12.

What is the InChIKey of 2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tris(6-(2H-dibenzofuran-2-id-3-yl)pyrido[2,3-b]pyrazine);tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium?

The InChIKey is CHFGOQFAVLKXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/3C19H10N3O.C13H17N3.C10H11N3.C9H7F3N4.3Ir/c3*1-2-4-17-13(3-1)14-6-5-12(11-18(14)23-17)15-7-8-16-19(22-15)21-10-9-20-16;1-13(2,3)12-9-10(14-15-12)11-7-5-6-8-16(11)4;1-8-7-9(12-11-8)10-5-3-4-6-13(10)2;1-16-5-3-2-4-6(16)7-13-8(15-14-7)9(10,11)12;;;/h3*1-4,6-11H;5-9H,1-4H3;3-7H,1-2H3;2-5H,1H3;;;/q3*-1;;;;;;.

What are the key properties of 2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tris(6-(2H-dibenzofuran-2-id-3-yl)pyrido[2,3-b]pyrazine);tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium?

2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tris(6-(2H-dibenzofuran-2-id-3-yl)pyrido[2,3-b]pyrazine);tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium has a molecular weight of 2082.27 g/mol, XLogP of 16.78, 6 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tris(6-(2H-dibenzofuran-2-id-3-yl)pyrido[2,3-b]pyrazine);tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium is sourced from PubChem (CID 157398628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).