hexakis(1-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-3-methyl-2H-imidazol-3-ium-2-ide);2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

C95H58F39Ir3N24-9 — CID 160945635

IUPAChexakis(1-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-3-methyl-2H-imidazol-3-ium-2-ide);2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
SMILESC[n+]1[c-]n(-c2[c-]cc(C(F)(F)F)cc2C(F)(F)F)cc1.C[n+]1[c-]n(-c2[c-]cc(C(F)(F)F)cc2C(F)(F)F)cc1.C[n+]1[c-]n(-c2[c-]cc(C(F)(F)F)cc2C(F)(F)F)cc1.C[n+]1[c-]n(-c2[c-]cc(C(F)(F)F)cc2C(F)(F)F)cc1.C[n+]1[c-]n(-c2[c-]cc(C(F)(F)F)cc2C(F)(F)F)cc1.C[n+]1[c-]n(-c2[c-]cc(C(F)(F)F)cc2C(F)(F)F)cc1.Cc1n[n-]c(-c2ccccn2)n1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir].[Ir].[Ir].c1ccc(-c2cnn[n-]2)nc1
InChIInChI=1S/6C12H7F6N2.C8H4F3N4.C8H7N4.C7H5N4.3Ir/c6*1-19-4-5-20(7-19)10-3-2-8(11(13,14)15)6-9(10)12(16,17)18;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;1-6-10-8(12-11-6)7-4-2-3-5-9-7;1-2-4-8-6(3-1)7-5-9-11-10-7;;;/h6*2,4-6H,1H3;1-4H;2-5H,1H3;1-5H;;;/q9*-1;;;
InChIKeyBEHVYQFGDOUIPM-UHFFFAOYSA-N
MW2853.25 g/mol
LogP20.45
Rot. Bonds9

About hexakis(1-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-3-methyl-2H-imidazol-3-ium-2-ide);2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

hexakis(1-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-3-methyl-2H-imidazol-3-ium-2-ide);2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (PubChem CID 160945635) has the molecular formula C95H58F39Ir3N24-9 and a molecular weight of 2853.25 g/mol. Its IUPAC name is hexakis(1-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-3-methyl-2H-imidazol-3-ium-2-ide);2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.

Molecular Properties

Compound Namehexakis(1-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-3-methyl-2H-imidazol-3-ium-2-ide);2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
PubChem CID160945635
Molecular FormulaC95H58F39Ir3N24-9
Molecular Weight2853.25 g/mol
Exact Mass2854.36
IUPAC Namehexakis(1-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-3-methyl-2H-imidazol-3-ium-2-ide);2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
SMILESC[n+]1[c-]n(-c2[c-]cc(C(F)(F)F)cc2C(F)(F)F)cc1.C[n+]1[c-]n(-c2[c-]cc(C(F)(F)F)cc2C(F)(F)F)cc1.C[n+]1[c-]n(-c2[c-]cc(C(F)(F)F)cc2C(F)(F)F)cc1.C[n+]1[c-]n(-c2[c-]cc(C(F)(F)F)cc2C(F)(F)F)cc1.C[n+]1[c-]n(-c2[c-]cc(C(F)(F)F)cc2C(F)(F)F)cc1.C[n+]1[c-]n(-c2[c-]cc(C(F)(F)F)cc2C(F)(F)F)cc1.Cc1n[n-]c(-c2ccccn2)n1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir].[Ir].[Ir].c1ccc(-c2cnn[n-]2)nc1
InChIInChI=1S/6C12H7F6N2.C8H4F3N4.C8H7N4.C7H5N4.3Ir/c6*1-19-4-5-20(7-19)10-3-2-8(11(13,14)15)6-9(10)12(16,17)18;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;1-6-10-8(12-11-6)7-4-2-3-5-9-7;1-2-4-8-6(3-1)7-5-9-11-10-7;;;/h6*2,4-6H,1H3;1-4H;2-5H,1H3;1-5H;;;/q9*-1;;;
InChIKeyBEHVYQFGDOUIPM-UHFFFAOYSA-N
XLogP20.45
TPSA211.17 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms161
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002853.25
LogP ≤ 520.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze hexakis(1-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-3-methyl-2H-imidazol-3-ium-2-ide);2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine with MolForge

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Related Compounds

Bis(dimethyl(phenyl)phosphanium);osmium(2+);bis(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine);hydrate
CID 168338208
Tetrakis(dimethyl(phenyl)phosphanium);bis(osmium(2+));bis(2-pyridin-2-ylpyridine);3-(trifluoromethyl)-5-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]-1,4-diaza-2-azanidacyclopenta-3,5-diene;3-(trifluoromethyl)-5-[5-(trifluoromethyl)-2,4-diaza-1-azanidacyclopenta-2,4-dien-3-yl]-1,4-diaza-2-azanidacyclopenta-3,5-diene
CID 168338209
Platinum(2+);3-(1-propan-2-ylimidazol-2-yl)-5-(trifluoromethyl)pyrazol-1-ide;2-[5-(trifluoromethyl)pyrazol-1-id-3-yl]pyridine
CID 168346600
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 20807219
2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 20807355
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;iridium;5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide
CID 57668487
bis(1-(2,4-difluorobenzene-6-id-1-yl)-3,4,5-trimethyl-2H-imidazol-3-ium-2-ide);iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 57738106
bis(1-(2,4-difluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-3-ium-2-ide);iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 57738112
iridium;bis(1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 57738159
bis(1-(2,4-difluorobenzene-6-id-1-yl)-3-(2,4-difluorophenyl)-2H-benzimidazol-3-ium-2-ide);iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 57738178
iridium;bis(3-phenyl-1-phenyl-2H-benzimidazol-3-ium-2-ide);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 57738195
iridium;2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;bis(1,4,5-trimethyl-3-[3-(trifluoromethyl)benzene-6-id-1-yl]-2H-imidazol-1-ium-2-ide)
CID 57738205

Frequently Asked Questions

What is the IUPAC name of hexakis(1-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-3-methyl-2H-imidazol-3-ium-2-ide);2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The IUPAC name of hexakis(1-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-3-methyl-2H-imidazol-3-ium-2-ide);2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (CID 160945635) is hexakis(1-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-3-methyl-2H-imidazol-3-ium-2-ide);2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.
What is the SMILES notation for hexakis(1-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-3-methyl-2H-imidazol-3-ium-2-ide);2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The canonical SMILES for hexakis(1-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-3-methyl-2H-imidazol-3-ium-2-ide);2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is C[n+]1[c-]n(-c2[c-]cc(C(F)(F)F)cc2C(F)(F)F)cc1.C[n+]1[c-]n(-c2[c-]cc(C(F)(F)F)cc2C(F)(F)F)cc1.C[n+]1[c-]n(-c2[c-]cc(C(F)(F)F)cc2C(F)(F)F)cc1.C[n+]1[c-]n(-c2[c-]cc(C(F)(F)F)cc2C(F)(F)F)cc1.C[n+]1[c-]n(-c2[c-]cc(C(F)(F)F)cc2C(F)(F)F)cc1.C[n+]1[c-]n(-c2[c-]cc(C(F)(F)F)cc2C(F)(F)F)cc1.Cc1n[n-]c(-c2ccccn2)n1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir].[Ir].[Ir].c1ccc(-c2cnn[n-]2)nc1.
What is the InChIKey of hexakis(1-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-3-methyl-2H-imidazol-3-ium-2-ide);2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The InChIKey is BEHVYQFGDOUIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/6C12H7F6N2.C8H4F3N4.C8H7N4.C7H5N4.3Ir/c6*1-19-4-5-20(7-19)10-3-2-8(11(13,14)15)6-9(10)12(16,17)18;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;1-6-10-8(12-11-6)7-4-2-3-5-9-7;1-2-4-8-6(3-1)7-5-9-11-10-7;;;/h6*2,4-6H,1H3;1-4H;2-5H,1H3;1-5H;;;/q9*-1;;;.
What are the key properties of hexakis(1-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-3-methyl-2H-imidazol-3-ium-2-ide);2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
hexakis(1-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-3-methyl-2H-imidazol-3-ium-2-ide);2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine has a molecular weight of 2853.25 g/mol, XLogP of 20.45, 9 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(1-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-3-methyl-2H-imidazol-3-ium-2-ide);2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tris(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is sourced from PubChem (CID 160945635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).