2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tetrakis(2-(3H-dibenzofuran-3-id-4-yl)quinoline);tetrakis(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;1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium

C126H91F6Ir4N17O4-4 — CID 157083711

About 2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tetrakis(2-(3H-dibenzofuran-3-id-4-yl)quinoline);tetrakis(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;1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium

2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tetrakis(2-(3H-dibenzofuran-3-id-4-yl)quinoline);tetrakis(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;1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium (PubChem CID 157083711) has the molecular formula C126H91F6Ir4N17O4-4 and a molecular weight of 2790.08 g/mol. Its IUPAC name is 2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tetrakis(2-(3H-dibenzofuran-3-id-4-yl)quinoline);tetrakis(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;1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium.

Molecular Properties

• Compound Name: 2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tetrakis(2-(3H-dibenzofuran-3-id-4-yl)quinoline);tetrakis(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;1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium
• PubChem CID: 157083711
• Molecular Formula: C126H91F6Ir4N17O4-4
• Molecular Weight: 2790.08 g/mol
• Exact Mass: 2791.59
• IUPAC Name: 2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tetrakis(2-(3H-dibenzofuran-3-id-4-yl)quinoline);tetrakis(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;1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium
• SMILES: C[n+]1ccccc1-c1cc(C(C)(C)C)n[n-]1.C[n+]1ccccc1-c1cc(C(F)(F)F)n[n-]1.C[n+]1ccccc1-c1nc(C(F)(F)F)n[n-]1.Cc1cc(-c2cccc[n+]2C)[n-]n1.[Ir].[Ir].[Ir].[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1ccc2ccccc2n1.[c-]1ccc2c(oc3ccccc32)c1-c1ccc2ccccc2n1.[c-]1ccc2c(oc3ccccc32)c1-c1ccc2ccccc2n1.[c-]1ccc2c(oc3ccccc32)c1-c1ccc2ccccc2n1
• InChI: InChI=1S/4C21H12NO.C13H17N3.C10H8F3N3.C10H11N3.C9H7F3N4.4Ir/c4*1-3-10-18-14(6-1)12-13-19(22-18)17-9-5-8-16-15-7-2-4-11-20(15)23-21(16)17;1-13(2,3)12-9-10(14-15-12)11-7-5-6-8-16(11)4;1-16-5-3-2-4-8(16)7-6-9(15-14-7)10(11,12)13;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;;;;/h4*1-8,10-13H;5-9H,1-4H3;2-6H,1H3;3-7H,1-2H3;2-5H,1H3;;;;/q4*-1
• InChIKey: XNGOJYCBZDSDTK-UHFFFAOYSA-N
• XLogP: 27.56
• TPSA: 240.49 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2790.08
LogP ≤ 5	27.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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;tetrakis(2-(3H-dibenzofuran-3-id-4-yl)quinoline);tetrakis(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;1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium?

The IUPAC name of 2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tetrakis(2-(3H-dibenzofuran-3-id-4-yl)quinoline);tetrakis(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;1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium (CID 157083711) is 2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tetrakis(2-(3H-dibenzofuran-3-id-4-yl)quinoline);tetrakis(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;1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium.

What is the SMILES notation for 2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tetrakis(2-(3H-dibenzofuran-3-id-4-yl)quinoline);tetrakis(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;1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium?

The canonical SMILES for 2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tetrakis(2-(3H-dibenzofuran-3-id-4-yl)quinoline);tetrakis(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;1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium is C[n+]1ccccc1-c1cc(C(C)(C)C)n[n-]1.C[n+]1ccccc1-c1cc(C(F)(F)F)n[n-]1.C[n+]1ccccc1-c1nc(C(F)(F)F)n[n-]1.Cc1cc(-c2cccc[n+]2C)[n-]n1.[Ir].[Ir].[Ir].[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1ccc2ccccc2n1.[c-]1ccc2c(oc3ccccc32)c1-c1ccc2ccccc2n1.[c-]1ccc2c(oc3ccccc32)c1-c1ccc2ccccc2n1.[c-]1ccc2c(oc3ccccc32)c1-c1ccc2ccccc2n1.

What is the InChIKey of 2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tetrakis(2-(3H-dibenzofuran-3-id-4-yl)quinoline);tetrakis(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;1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium?

The InChIKey is XNGOJYCBZDSDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/4C21H12NO.C13H17N3.C10H8F3N3.C10H11N3.C9H7F3N4.4Ir/c4*1-3-10-18-14(6-1)12-13-19(22-18)17-9-5-8-16-15-7-2-4-11-20(15)23-21(16)17;1-13(2,3)12-9-10(14-15-12)11-7-5-6-8-16(11)4;1-16-5-3-2-4-8(16)7-6-9(15-14-7)10(11,12)13;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;;;;/h4*1-8,10-13H;5-9H,1-4H3;2-6H,1H3;3-7H,1-2H3;2-5H,1H3;;;;/q4*-1;;;;;;;;.

What are the key properties of 2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tetrakis(2-(3H-dibenzofuran-3-id-4-yl)quinoline);tetrakis(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;1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium?

2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tetrakis(2-(3H-dibenzofuran-3-id-4-yl)quinoline);tetrakis(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;1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium has a molecular weight of 2790.08 g/mol, XLogP of 27.56, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tetrakis(2-(3H-dibenzofuran-3-id-4-yl)quinoline);tetrakis(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;1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium is sourced from PubChem (CID 157083711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).