2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tetrakis(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;tetrakis(9-methyl-3-pyrido[2,3-b]pyrazin-6-yl-2H-carbazol-2-ide);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

C122H95F6Ir4N29-4 — CID 159843569

IUPAC2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tetrakis(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;tetrakis(9-methyl-3-pyrido[2,3-b]pyrazin-6-yl-2H-carbazol-2-ide);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
SMILESC[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.Cn1c2c[c-]c(-c3ccc4nccnc4n3)cc2c2ccccc21.Cn1c2c[c-]c(-c3ccc4nccnc4n3)cc2c2ccccc21.Cn1c2c[c-]c(-c3ccc4nccnc4n3)cc2c2ccccc21.Cn1c2c[c-]c(-c3ccc4nccnc4n3)cc2c2ccccc21.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/4C20H13N4.C13H17N3.C10H8F3N3.C10H11N3.C9H7F3N4.4Ir/c4*1-24-18-5-3-2-4-14(18)15-12-13(6-9-19(15)24)16-7-8-17-20(23-16)22-11-10-21-17;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*2-5,7-12H,1H3;5-9H,1-4H3;2-6H,1H3;3-7H,1-2H3;2-5H,1H3;;;;/q4*-1;;;;;;;;
InChIKeyVQVQLUFLBFNCMB-UHFFFAOYSA-N
MW2850.16 g/mol
LogP21.70
Rot. Bonds8

About 2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tetrakis(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;tetrakis(9-methyl-3-pyrido[2,3-b]pyrazin-6-yl-2H-carbazol-2-ide);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(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;tetrakis(9-methyl-3-pyrido[2,3-b]pyrazin-6-yl-2H-carbazol-2-ide);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 159843569) has the molecular formula C122H95F6Ir4N29-4 and a molecular weight of 2850.16 g/mol. Its IUPAC name is 2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tetrakis(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;tetrakis(9-methyl-3-pyrido[2,3-b]pyrazin-6-yl-2H-carbazol-2-ide);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 Name2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tetrakis(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;tetrakis(9-methyl-3-pyrido[2,3-b]pyrazin-6-yl-2H-carbazol-2-ide);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 CID159843569
Molecular FormulaC122H95F6Ir4N29-4
Molecular Weight2850.16 g/mol
Exact Mass2851.68
IUPAC Name2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tetrakis(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;tetrakis(9-methyl-3-pyrido[2,3-b]pyrazin-6-yl-2H-carbazol-2-ide);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
SMILESC[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.Cn1c2c[c-]c(-c3ccc4nccnc4n3)cc2c2ccccc21.Cn1c2c[c-]c(-c3ccc4nccnc4n3)cc2c2ccccc21.Cn1c2c[c-]c(-c3ccc4nccnc4n3)cc2c2ccccc21.Cn1c2c[c-]c(-c3ccc4nccnc4n3)cc2c2ccccc21.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/4C20H13N4.C13H17N3.C10H8F3N3.C10H11N3.C9H7F3N4.4Ir/c4*1-24-18-5-3-2-4-14(18)15-12-13(6-9-19(15)24)16-7-8-17-20(23-16)22-11-10-21-17;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*2-5,7-12H,1H3;5-9H,1-4H3;2-6H,1H3;3-7H,1-2H3;2-5H,1H3;;;;/q4*-1;;;;;;;;
InChIKeyVQVQLUFLBFNCMB-UHFFFAOYSA-N
XLogP21.70
TPSA310.77 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds8
Heavy Atoms161
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002850.16
LogP ≤ 521.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tetrakis(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;tetrakis(9-methyl-3-pyrido[2,3-b]pyrazin-6-yl-2H-carbazol-2-ide);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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tetrakis(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;tetrakis(9-methyl-3-pyrido[2,3-b]pyrazin-6-yl-2H-carbazol-2-ide);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(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;tetrakis(9-methyl-3-pyrido[2,3-b]pyrazin-6-yl-2H-carbazol-2-ide);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 159843569) is 2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tetrakis(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;tetrakis(9-methyl-3-pyrido[2,3-b]pyrazin-6-yl-2H-carbazol-2-ide);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(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;tetrakis(9-methyl-3-pyrido[2,3-b]pyrazin-6-yl-2H-carbazol-2-ide);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(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;tetrakis(9-methyl-3-pyrido[2,3-b]pyrazin-6-yl-2H-carbazol-2-ide);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.Cn1c2c[c-]c(-c3ccc4nccnc4n3)cc2c2ccccc21.Cn1c2c[c-]c(-c3ccc4nccnc4n3)cc2c2ccccc21.Cn1c2c[c-]c(-c3ccc4nccnc4n3)cc2c2ccccc21.Cn1c2c[c-]c(-c3ccc4nccnc4n3)cc2c2ccccc21.[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tetrakis(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;tetrakis(9-methyl-3-pyrido[2,3-b]pyrazin-6-yl-2H-carbazol-2-ide);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 VQVQLUFLBFNCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/4C20H13N4.C13H17N3.C10H8F3N3.C10H11N3.C9H7F3N4.4Ir/c4*1-24-18-5-3-2-4-14(18)15-12-13(6-9-19(15)24)16-7-8-17-20(23-16)22-11-10-21-17;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*2-5,7-12H,1H3;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(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;tetrakis(9-methyl-3-pyrido[2,3-b]pyrazin-6-yl-2H-carbazol-2-ide);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(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;tetrakis(9-methyl-3-pyrido[2,3-b]pyrazin-6-yl-2H-carbazol-2-ide);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 2850.16 g/mol, XLogP of 21.70, 8 rotatable bonds, 0 hydrogen bond donors, and 21 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(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;tetrakis(9-methyl-3-pyrido[2,3-b]pyrazin-6-yl-2H-carbazol-2-ide);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 159843569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).