2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;tris(4-(4-methylquinolin-2-yl)-9-phenyl-3H-carbazol-3-ide);1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium

C116H92F3Ir3N16-3 — CID 159401511

IUPAC2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;tris(4-(4-methylquinolin-2-yl)-9-phenyl-3H-carbazol-3-ide);1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium
SMILESC[n+]1ccccc1-c1cc(C(C)(C)C)n[n-]1.C[n+]1ccccc1-c1nc(C(F)(F)F)n[n-]1.Cc1cc(-c2[c-]ccc3c2c2ccccc2n3-c2ccccc2)nc2ccccc12.Cc1cc(-c2[c-]ccc3c2c2ccccc2n3-c2ccccc2)nc2ccccc12.Cc1cc(-c2[c-]ccc3c2c2ccccc2n3-c2ccccc2)nc2ccccc12.Cc1cc(-c2cccc[n+]2C)[n-]n1.[Ir].[Ir].[Ir]
InChIInChI=1S/3C28H19N2.C13H17N3.C10H11N3.C9H7F3N4.3Ir/c3*1-19-18-25(29-24-15-7-5-12-21(19)24)22-14-9-17-27-28(22)23-13-6-8-16-26(23)30(27)20-10-3-2-4-11-20;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*2-13,15-18H,1H3;5-9H,1-4H3;3-7H,1-2H3;2-5H,1H3;;;/q3*-1;;;;;;
InChIKeySIORAKPDBHXEKD-UHFFFAOYSA-N
MW2343.77 g/mol
LogP24.93
Rot. Bonds9

About 2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;tris(4-(4-methylquinolin-2-yl)-9-phenyl-3H-carbazol-3-ide);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(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;tris(4-(4-methylquinolin-2-yl)-9-phenyl-3H-carbazol-3-ide);1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium (PubChem CID 159401511) has the molecular formula C116H92F3Ir3N16-3 and a molecular weight of 2343.77 g/mol. Its IUPAC name is 2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;tris(4-(4-methylquinolin-2-yl)-9-phenyl-3H-carbazol-3-ide);1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium.

Molecular Properties

Compound Name2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;tris(4-(4-methylquinolin-2-yl)-9-phenyl-3H-carbazol-3-ide);1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium
PubChem CID159401511
Molecular FormulaC116H92F3Ir3N16-3
Molecular Weight2343.77 g/mol
Exact Mass2344.65
IUPAC Name2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;tris(4-(4-methylquinolin-2-yl)-9-phenyl-3H-carbazol-3-ide);1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium
SMILESC[n+]1ccccc1-c1cc(C(C)(C)C)n[n-]1.C[n+]1ccccc1-c1nc(C(F)(F)F)n[n-]1.Cc1cc(-c2[c-]ccc3c2c2ccccc2n3-c2ccccc2)nc2ccccc12.Cc1cc(-c2[c-]ccc3c2c2ccccc2n3-c2ccccc2)nc2ccccc12.Cc1cc(-c2[c-]ccc3c2c2ccccc2n3-c2ccccc2)nc2ccccc12.Cc1cc(-c2cccc[n+]2C)[n-]n1.[Ir].[Ir].[Ir]
InChIInChI=1S/3C28H19N2.C13H17N3.C10H11N3.C9H7F3N4.3Ir/c3*1-19-18-25(29-24-15-7-5-12-21(19)24)22-14-9-17-27-28(22)23-13-6-8-16-26(23)30(27)20-10-3-2-4-11-20;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*2-13,15-18H,1H3;5-9H,1-4H3;3-7H,1-2H3;2-5H,1H3;;;/q3*-1;;;;;;
InChIKeySIORAKPDBHXEKD-UHFFFAOYSA-N
XLogP24.93
TPSA158.96 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms138
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002343.77
LogP ≤ 524.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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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;tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;tris(4-(4-methylquinolin-2-yl)-9-phenyl-3H-carbazol-3-ide);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(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;tris(4-(4-methylquinolin-2-yl)-9-phenyl-3H-carbazol-3-ide);1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium (CID 159401511) is 2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;tris(4-(4-methylquinolin-2-yl)-9-phenyl-3H-carbazol-3-ide);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(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;tris(4-(4-methylquinolin-2-yl)-9-phenyl-3H-carbazol-3-ide);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(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;tris(4-(4-methylquinolin-2-yl)-9-phenyl-3H-carbazol-3-ide);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(-c2[c-]ccc3c2c2ccccc2n3-c2ccccc2)nc2ccccc12.Cc1cc(-c2[c-]ccc3c2c2ccccc2n3-c2ccccc2)nc2ccccc12.Cc1cc(-c2[c-]ccc3c2c2ccccc2n3-c2ccccc2)nc2ccccc12.Cc1cc(-c2cccc[n+]2C)[n-]n1.[Ir].[Ir].[Ir].
What is the InChIKey of 2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;tris(4-(4-methylquinolin-2-yl)-9-phenyl-3H-carbazol-3-ide);1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium?
The InChIKey is SIORAKPDBHXEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/3C28H19N2.C13H17N3.C10H11N3.C9H7F3N4.3Ir/c3*1-19-18-25(29-24-15-7-5-12-21(19)24)22-14-9-17-27-28(22)23-13-6-8-16-26(23)30(27)20-10-3-2-4-11-20;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*2-13,15-18H,1H3;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(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;tris(4-(4-methylquinolin-2-yl)-9-phenyl-3H-carbazol-3-ide);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(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;tris(4-(4-methylquinolin-2-yl)-9-phenyl-3H-carbazol-3-ide);1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium has a molecular weight of 2343.77 g/mol, XLogP of 24.93, 9 rotatable bonds, 0 hydrogen bond donors, and 10 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(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;tris(4-(4-methylquinolin-2-yl)-9-phenyl-3H-carbazol-3-ide);1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium is sourced from PubChem (CID 159401511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).