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

C119H84F6Ir4N24O4-4 — CID 159616904

About 2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tetrakis(6-(3H-dibenzofuran-3-id-4-yl)pyrido[2,3-b]pyrazine);tetrakis(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;bis(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(6-(3H-dibenzofuran-3-id-4-yl)pyrido[2,3-b]pyrazine);tetrakis(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;bis(1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium) (PubChem CID 159616904) has the molecular formula C119H84F6Ir4N24O4-4 and a molecular weight of 2797.00 g/mol. Its IUPAC name is 2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tetrakis(6-(3H-dibenzofuran-3-id-4-yl)pyrido[2,3-b]pyrazine);tetrakis(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;bis(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(6-(3H-dibenzofuran-3-id-4-yl)pyrido[2,3-b]pyrazine);tetrakis(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;bis(1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium)
• PubChem CID: 159616904
• Molecular Formula: C119H84F6Ir4N24O4-4
• Molecular Weight: 2797.00 g/mol
• Exact Mass: 2798.56
• IUPAC Name: 2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tetrakis(6-(3H-dibenzofuran-3-id-4-yl)pyrido[2,3-b]pyrazine);tetrakis(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;bis(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-c1cc(C(F)(F)F)n[n-]1.Cc1cc(-c2cccc[n+]2C)[n-]n1.[Ir].[Ir].[Ir].[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1ccc2nccnc2n1.[c-]1ccc2c(oc3ccccc32)c1-c1ccc2nccnc2n1.[c-]1ccc2c(oc3ccccc32)c1-c1ccc2nccnc2n1.[c-]1ccc2c(oc3ccccc32)c1-c1ccc2nccnc2n1
• InChI: InChI=1S/4C19H10N3O.C13H17N3.2C10H8F3N3.C10H11N3.4Ir/c4*1-2-7-17-12(4-1)13-5-3-6-14(18(13)23-17)15-8-9-16-19(22-15)21-11-10-20-16;1-13(2,3)12-9-10(14-15-12)11-7-5-6-8-16(11)4;2*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;;;;/h4*1-5,7-11H;5-9H,1-4H3;2*2-6H,1H3;3-7H,1-2H3;;;;/q4*-1
• InChIKey: WTXLTHVBBBMYEI-UHFFFAOYSA-N
• XLogP: 23.32
• TPSA: 330.72 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 8
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2797.00
LogP ≤ 5	23.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

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(6-(3H-dibenzofuran-3-id-4-yl)pyrido[2,3-b]pyrazine);tetrakis(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;bis(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(6-(3H-dibenzofuran-3-id-4-yl)pyrido[2,3-b]pyrazine);tetrakis(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;bis(1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium) (CID 159616904) is 2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tetrakis(6-(3H-dibenzofuran-3-id-4-yl)pyrido[2,3-b]pyrazine);tetrakis(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;bis(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(6-(3H-dibenzofuran-3-id-4-yl)pyrido[2,3-b]pyrazine);tetrakis(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;bis(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(6-(3H-dibenzofuran-3-id-4-yl)pyrido[2,3-b]pyrazine);tetrakis(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;bis(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-c1cc(C(F)(F)F)n[n-]1.Cc1cc(-c2cccc[n+]2C)[n-]n1.[Ir].[Ir].[Ir].[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1ccc2nccnc2n1.[c-]1ccc2c(oc3ccccc32)c1-c1ccc2nccnc2n1.[c-]1ccc2c(oc3ccccc32)c1-c1ccc2nccnc2n1.[c-]1ccc2c(oc3ccccc32)c1-c1ccc2nccnc2n1.

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

The InChIKey is WTXLTHVBBBMYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/4C19H10N3O.C13H17N3.2C10H8F3N3.C10H11N3.4Ir/c4*1-2-7-17-12(4-1)13-5-3-6-14(18(13)23-17)15-8-9-16-19(22-15)21-11-10-20-16;1-13(2,3)12-9-10(14-15-12)11-7-5-6-8-16(11)4;2*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;;;;/h4*1-5,7-11H;5-9H,1-4H3;2*2-6H,1H3;3-7H,1-2H3;;;;/q4*-1;;;;;;;;.

What are the key properties of 2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tetrakis(6-(3H-dibenzofuran-3-id-4-yl)pyrido[2,3-b]pyrazine);tetrakis(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;bis(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(6-(3H-dibenzofuran-3-id-4-yl)pyrido[2,3-b]pyrazine);tetrakis(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;bis(1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium) has a molecular weight of 2797.00 g/mol, XLogP of 23.32, 8 rotatable bonds, 0 hydrogen bond donors, and 20 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(6-(3H-dibenzofuran-3-id-4-yl)pyrido[2,3-b]pyrazine);tetrakis(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;bis(1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium) is sourced from PubChem (CID 159616904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).