tris(iridium);hexakis(1-(3-methylbenzene-6-id-1-yl)-3-(3-methylphenyl)-2H-benzimidazol-3-ium-2-ide);2-pyrazol-2-id-3-ylpyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

C149H117F3Ir3N23-9 — CID 158226820

IUPACtris(iridium);hexakis(1-(3-methylbenzene-6-id-1-yl)-3-(3-methylphenyl)-2H-benzimidazol-3-ium-2-ide);2-pyrazol-2-id-3-ylpyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
SMILESCc1cc[c-]c(-n2[c-][n+](-c3cccc(C)c3)c3ccccc32)c1.Cc1cc[c-]c(-n2[c-][n+](-c3cccc(C)c3)c3ccccc32)c1.Cc1cc[c-]c(-n2[c-][n+](-c3cccc(C)c3)c3ccccc32)c1.Cc1cc[c-]c(-n2[c-][n+](-c3cccc(C)c3)c3ccccc32)c1.Cc1cc[c-]c(-n2[c-][n+](-c3cccc(C)c3)c3ccccc32)c1.Cc1cc[c-]c(-n2[c-][n+](-c3cccc(C)c3)c3ccccc32)c1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[Ir].[Ir].c1ccc(-c2ccn[n-]2)nc1.c1ccc(-c2nnn[n-]2)nc1
InChIInChI=1S/6C21H17N2.C9H5F3N3.C8H6N3.C6H4N5.3Ir/c6*1-16-7-5-9-18(13-16)22-15-23(19-10-6-8-17(2)14-19)21-12-4-3-11-20(21)22;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;1-2-5-9-7(3-1)8-4-6-10-11-8;1-2-4-7-5(3-1)6-8-10-11-9-6;;;/h6*3-9,11-14H,1-2H3;1-5H;1-6H;1-4H;;;/q9*-1;;;
InChIKeyOAODYSNGIOHESY-UHFFFAOYSA-N
MW2863.38 g/mol
LogP27.85
Rot. Bonds15

About tris(iridium);hexakis(1-(3-methylbenzene-6-id-1-yl)-3-(3-methylphenyl)-2H-benzimidazol-3-ium-2-ide);2-pyrazol-2-id-3-ylpyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

tris(iridium);hexakis(1-(3-methylbenzene-6-id-1-yl)-3-(3-methylphenyl)-2H-benzimidazol-3-ium-2-ide);2-pyrazol-2-id-3-ylpyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (PubChem CID 158226820) has the molecular formula C149H117F3Ir3N23-9 and a molecular weight of 2863.38 g/mol. Its IUPAC name is tris(iridium);hexakis(1-(3-methylbenzene-6-id-1-yl)-3-(3-methylphenyl)-2H-benzimidazol-3-ium-2-ide);2-pyrazol-2-id-3-ylpyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

Molecular Properties

Compound Nametris(iridium);hexakis(1-(3-methylbenzene-6-id-1-yl)-3-(3-methylphenyl)-2H-benzimidazol-3-ium-2-ide);2-pyrazol-2-id-3-ylpyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
PubChem CID158226820
Molecular FormulaC149H117F3Ir3N23-9
Molecular Weight2863.38 g/mol
Exact Mass2863.88
IUPAC Nametris(iridium);hexakis(1-(3-methylbenzene-6-id-1-yl)-3-(3-methylphenyl)-2H-benzimidazol-3-ium-2-ide);2-pyrazol-2-id-3-ylpyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
SMILESCc1cc[c-]c(-n2[c-][n+](-c3cccc(C)c3)c3ccccc32)c1.Cc1cc[c-]c(-n2[c-][n+](-c3cccc(C)c3)c3ccccc32)c1.Cc1cc[c-]c(-n2[c-][n+](-c3cccc(C)c3)c3ccccc32)c1.Cc1cc[c-]c(-n2[c-][n+](-c3cccc(C)c3)c3ccccc32)c1.Cc1cc[c-]c(-n2[c-][n+](-c3cccc(C)c3)c3ccccc32)c1.Cc1cc[c-]c(-n2[c-][n+](-c3cccc(C)c3)c3ccccc32)c1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[Ir].[Ir].c1ccc(-c2ccn[n-]2)nc1.c1ccc(-c2nnn[n-]2)nc1
InChIInChI=1S/6C21H17N2.C9H5F3N3.C8H6N3.C6H4N5.3Ir/c6*1-16-7-5-9-18(13-16)22-15-23(19-10-6-8-17(2)14-19)21-12-4-3-11-20(21)22;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;1-2-5-9-7(3-1)8-4-6-10-11-8;1-2-4-7-5(3-1)6-8-10-11-9-6;;;/h6*3-9,11-14H,1-2H3;1-5H;1-6H;1-4H;;;/q9*-1;;;
InChIKeyOAODYSNGIOHESY-UHFFFAOYSA-N
XLogP27.85
TPSA198.28 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms178
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002863.38
LogP ≤ 527.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze tris(iridium);hexakis(1-(3-methylbenzene-6-id-1-yl)-3-(3-methylphenyl)-2H-benzimidazol-3-ium-2-ide);2-pyrazol-2-id-3-ylpyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of tris(iridium);hexakis(1-(3-methylbenzene-6-id-1-yl)-3-(3-methylphenyl)-2H-benzimidazol-3-ium-2-ide);2-pyrazol-2-id-3-ylpyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The IUPAC name of tris(iridium);hexakis(1-(3-methylbenzene-6-id-1-yl)-3-(3-methylphenyl)-2H-benzimidazol-3-ium-2-ide);2-pyrazol-2-id-3-ylpyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (CID 158226820) is tris(iridium);hexakis(1-(3-methylbenzene-6-id-1-yl)-3-(3-methylphenyl)-2H-benzimidazol-3-ium-2-ide);2-pyrazol-2-id-3-ylpyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.
What is the SMILES notation for tris(iridium);hexakis(1-(3-methylbenzene-6-id-1-yl)-3-(3-methylphenyl)-2H-benzimidazol-3-ium-2-ide);2-pyrazol-2-id-3-ylpyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The canonical SMILES for tris(iridium);hexakis(1-(3-methylbenzene-6-id-1-yl)-3-(3-methylphenyl)-2H-benzimidazol-3-ium-2-ide);2-pyrazol-2-id-3-ylpyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is Cc1cc[c-]c(-n2[c-][n+](-c3cccc(C)c3)c3ccccc32)c1.Cc1cc[c-]c(-n2[c-][n+](-c3cccc(C)c3)c3ccccc32)c1.Cc1cc[c-]c(-n2[c-][n+](-c3cccc(C)c3)c3ccccc32)c1.Cc1cc[c-]c(-n2[c-][n+](-c3cccc(C)c3)c3ccccc32)c1.Cc1cc[c-]c(-n2[c-][n+](-c3cccc(C)c3)c3ccccc32)c1.Cc1cc[c-]c(-n2[c-][n+](-c3cccc(C)c3)c3ccccc32)c1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[Ir].[Ir].c1ccc(-c2ccn[n-]2)nc1.c1ccc(-c2nnn[n-]2)nc1.
What is the InChIKey of tris(iridium);hexakis(1-(3-methylbenzene-6-id-1-yl)-3-(3-methylphenyl)-2H-benzimidazol-3-ium-2-ide);2-pyrazol-2-id-3-ylpyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The InChIKey is OAODYSNGIOHESY-UHFFFAOYSA-N. The full InChI is InChI=1S/6C21H17N2.C9H5F3N3.C8H6N3.C6H4N5.3Ir/c6*1-16-7-5-9-18(13-16)22-15-23(19-10-6-8-17(2)14-19)21-12-4-3-11-20(21)22;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;1-2-5-9-7(3-1)8-4-6-10-11-8;1-2-4-7-5(3-1)6-8-10-11-9-6;;;/h6*3-9,11-14H,1-2H3;1-5H;1-6H;1-4H;;;/q9*-1;;;.
What are the key properties of tris(iridium);hexakis(1-(3-methylbenzene-6-id-1-yl)-3-(3-methylphenyl)-2H-benzimidazol-3-ium-2-ide);2-pyrazol-2-id-3-ylpyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
tris(iridium);hexakis(1-(3-methylbenzene-6-id-1-yl)-3-(3-methylphenyl)-2H-benzimidazol-3-ium-2-ide);2-pyrazol-2-id-3-ylpyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine has a molecular weight of 2863.38 g/mol, XLogP of 27.85, 15 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tris(iridium);hexakis(1-(3-methylbenzene-6-id-1-yl)-3-(3-methylphenyl)-2H-benzimidazol-3-ium-2-ide);2-pyrazol-2-id-3-ylpyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is sourced from PubChem (CID 158226820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).