hexakis(1-(3-fluorobenzene-6-id-1-yl)-3-(3-fluorophenyl)-2H-benzimidazol-3-ium-2-ide);tris(iridium);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

C137H81F15Ir3N23-9 — CID 157250615

IUPAChexakis(1-(3-fluorobenzene-6-id-1-yl)-3-(3-fluorophenyl)-2H-benzimidazol-3-ium-2-ide);tris(iridium);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
SMILESFC(F)(F)c1cc(-c2ccccn2)[n-]n1.Fc1cc[c-]c(-n2[c-][n+](-c3cccc(F)c3)c3ccccc32)c1.Fc1cc[c-]c(-n2[c-][n+](-c3cccc(F)c3)c3ccccc32)c1.Fc1cc[c-]c(-n2[c-][n+](-c3cccc(F)c3)c3ccccc32)c1.Fc1cc[c-]c(-n2[c-][n+](-c3cccc(F)c3)c3ccccc32)c1.Fc1cc[c-]c(-n2[c-][n+](-c3cccc(F)c3)c3ccccc32)c1.Fc1cc[c-]c(-n2[c-][n+](-c3cccc(F)c3)c3ccccc32)c1.[Ir].[Ir].[Ir].c1ccc(-c2ccn[n-]2)nc1.c1ccc(-c2nnn[n-]2)nc1
InChIInChI=1S/6C19H11F2N2.C9H5F3N3.C8H6N3.C6H4N5.3Ir/c6*20-14-5-3-7-16(11-14)22-13-23(17-8-4-6-15(21)12-17)19-10-2-1-9-18(19)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*1-7,9-12H;1-5H;1-6H;1-4H;;;/q9*-1;;;
InChIKeyISCAJGQGLVPBSD-UHFFFAOYSA-N
MW2910.94 g/mol
LogP25.82
Rot. Bonds15

About hexakis(1-(3-fluorobenzene-6-id-1-yl)-3-(3-fluorophenyl)-2H-benzimidazol-3-ium-2-ide);tris(iridium);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

hexakis(1-(3-fluorobenzene-6-id-1-yl)-3-(3-fluorophenyl)-2H-benzimidazol-3-ium-2-ide);tris(iridium);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 157250615) has the molecular formula C137H81F15Ir3N23-9 and a molecular weight of 2910.94 g/mol. Its IUPAC name is hexakis(1-(3-fluorobenzene-6-id-1-yl)-3-(3-fluorophenyl)-2H-benzimidazol-3-ium-2-ide);tris(iridium);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 Namehexakis(1-(3-fluorobenzene-6-id-1-yl)-3-(3-fluorophenyl)-2H-benzimidazol-3-ium-2-ide);tris(iridium);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 CID157250615
Molecular FormulaC137H81F15Ir3N23-9
Molecular Weight2910.94 g/mol
Exact Mass2911.57
IUPAC Namehexakis(1-(3-fluorobenzene-6-id-1-yl)-3-(3-fluorophenyl)-2H-benzimidazol-3-ium-2-ide);tris(iridium);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
SMILESFC(F)(F)c1cc(-c2ccccn2)[n-]n1.Fc1cc[c-]c(-n2[c-][n+](-c3cccc(F)c3)c3ccccc32)c1.Fc1cc[c-]c(-n2[c-][n+](-c3cccc(F)c3)c3ccccc32)c1.Fc1cc[c-]c(-n2[c-][n+](-c3cccc(F)c3)c3ccccc32)c1.Fc1cc[c-]c(-n2[c-][n+](-c3cccc(F)c3)c3ccccc32)c1.Fc1cc[c-]c(-n2[c-][n+](-c3cccc(F)c3)c3ccccc32)c1.Fc1cc[c-]c(-n2[c-][n+](-c3cccc(F)c3)c3ccccc32)c1.[Ir].[Ir].[Ir].c1ccc(-c2ccn[n-]2)nc1.c1ccc(-c2nnn[n-]2)nc1
InChIInChI=1S/6C19H11F2N2.C9H5F3N3.C8H6N3.C6H4N5.3Ir/c6*20-14-5-3-7-16(11-14)22-13-23(17-8-4-6-15(21)12-17)19-10-2-1-9-18(19)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*1-7,9-12H;1-5H;1-6H;1-4H;;;/q9*-1;;;
InChIKeyISCAJGQGLVPBSD-UHFFFAOYSA-N
XLogP25.82
TPSA198.28 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms178
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002910.94
LogP ≤ 525.82
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'}

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Related Compounds

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
bis(1-(4,6-dihydro-2H-pyren-2-id-1-yl)-3-methyl-2H-benzimidazol-3-ium-2-ide);iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 57738094
bis(1-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-2H-benzimidazol-3-ium-2-ide);iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 57738133
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
bis(1-(3-fluorobenzene-6-id-1-yl)-3-methyl-2H-benzimidazol-3-ium-2-ide);iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 57738179
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
bis(1-(2,4-difluorobenzene-6-id-1-yl)-3-methyl-2H-benzimidazol-3-ium-2-ide);iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 57738240
bis(1-(2,4-difluorobenzene-6-id-1-yl)-3-methyl-2H-benzimidazol-3-ium-2-ide);iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 57738245
bis(1-(2,4-difluorobenzene-6-id-1-yl)-3-(2,4-difluorophenyl)-4,5-dimethyl-2H-imidazol-3-ium-2-ide);iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 57738247
bis(1-(4,6-dihydro-2H-pyren-2-id-1-yl)-3-methyl-2H-benzimidazol-3-ium-2-ide);iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 57738274
bis(1-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-3-ium-2-ide);iridium;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine
CID 57738280
iridium;bis(3-phenyl-1-phenyl-2H-benzimidazol-3-ium-2-ide);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 57738282

Frequently Asked Questions

What is the IUPAC name of hexakis(1-(3-fluorobenzene-6-id-1-yl)-3-(3-fluorophenyl)-2H-benzimidazol-3-ium-2-ide);tris(iridium);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 hexakis(1-(3-fluorobenzene-6-id-1-yl)-3-(3-fluorophenyl)-2H-benzimidazol-3-ium-2-ide);tris(iridium);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 157250615) is hexakis(1-(3-fluorobenzene-6-id-1-yl)-3-(3-fluorophenyl)-2H-benzimidazol-3-ium-2-ide);tris(iridium);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 hexakis(1-(3-fluorobenzene-6-id-1-yl)-3-(3-fluorophenyl)-2H-benzimidazol-3-ium-2-ide);tris(iridium);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 hexakis(1-(3-fluorobenzene-6-id-1-yl)-3-(3-fluorophenyl)-2H-benzimidazol-3-ium-2-ide);tris(iridium);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 FC(F)(F)c1cc(-c2ccccn2)[n-]n1.Fc1cc[c-]c(-n2[c-][n+](-c3cccc(F)c3)c3ccccc32)c1.Fc1cc[c-]c(-n2[c-][n+](-c3cccc(F)c3)c3ccccc32)c1.Fc1cc[c-]c(-n2[c-][n+](-c3cccc(F)c3)c3ccccc32)c1.Fc1cc[c-]c(-n2[c-][n+](-c3cccc(F)c3)c3ccccc32)c1.Fc1cc[c-]c(-n2[c-][n+](-c3cccc(F)c3)c3ccccc32)c1.Fc1cc[c-]c(-n2[c-][n+](-c3cccc(F)c3)c3ccccc32)c1.[Ir].[Ir].[Ir].c1ccc(-c2ccn[n-]2)nc1.c1ccc(-c2nnn[n-]2)nc1.
What is the InChIKey of hexakis(1-(3-fluorobenzene-6-id-1-yl)-3-(3-fluorophenyl)-2H-benzimidazol-3-ium-2-ide);tris(iridium);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 ISCAJGQGLVPBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/6C19H11F2N2.C9H5F3N3.C8H6N3.C6H4N5.3Ir/c6*20-14-5-3-7-16(11-14)22-13-23(17-8-4-6-15(21)12-17)19-10-2-1-9-18(19)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*1-7,9-12H;1-5H;1-6H;1-4H;;;/q9*-1;;;.
What are the key properties of hexakis(1-(3-fluorobenzene-6-id-1-yl)-3-(3-fluorophenyl)-2H-benzimidazol-3-ium-2-ide);tris(iridium);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?
hexakis(1-(3-fluorobenzene-6-id-1-yl)-3-(3-fluorophenyl)-2H-benzimidazol-3-ium-2-ide);tris(iridium);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 2910.94 g/mol, XLogP of 25.82, 15 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(1-(3-fluorobenzene-6-id-1-yl)-3-(3-fluorophenyl)-2H-benzimidazol-3-ium-2-ide);tris(iridium);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 157250615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).