2,6-dimethyl-3-(1-methylimidazol-2-yl)-4H-pyridin-4-ide;tetrakis(iridium);1-methyl-2-phenylimidazole;1-phenylpyrazole;tris(2-phenylpyridine);pyridine-2-carboxylic acid

C69H57Ir4N11O2-6 — CID 158456624

IUPAC2,6-dimethyl-3-(1-methylimidazol-2-yl)-4H-pyridin-4-ide;tetrakis(iridium);1-methyl-2-phenylimidazole;1-phenylpyrazole;tris(2-phenylpyridine);pyridine-2-carboxylic acid
SMILESCc1c[c-]c(-c2nccn2C)c(C)n1.Cn1ccnc1-c1[c-]cccc1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-n1cccn1
InChIInChI=1S/C11H12N3.3C11H8N.C10H9N2.C9H7N2.C6H5NO2.4Ir/c1-8-4-5-10(9(2)13-8)11-12-6-7-14(11)3;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-12-8-7-11-10(12)9-5-3-2-4-6-9;1-2-5-9(6-3-1)11-8-4-7-10-11;8-6(9)5-3-1-2-4-7-5;;;;/h4,6-7H,1-3H3;3*1-6,8-9H;2-5,7-8H,1H3;1-5,7-8H;1-4H,(H,8,9);;;;/q6*-1;;;;;
InChIKeyZKGPRUYBIRKFLB-UHFFFAOYSA-N
MW1841.16 g/mol
LogP13.88
Rot. Bonds7

About 2,6-dimethyl-3-(1-methylimidazol-2-yl)-4H-pyridin-4-ide;tetrakis(iridium);1-methyl-2-phenylimidazole;1-phenylpyrazole;tris(2-phenylpyridine);pyridine-2-carboxylic acid

2,6-dimethyl-3-(1-methylimidazol-2-yl)-4H-pyridin-4-ide;tetrakis(iridium);1-methyl-2-phenylimidazole;1-phenylpyrazole;tris(2-phenylpyridine);pyridine-2-carboxylic acid (PubChem CID 158456624) has the molecular formula C69H57Ir4N11O2-6 and a molecular weight of 1841.16 g/mol. Its IUPAC name is 2,6-dimethyl-3-(1-methylimidazol-2-yl)-4H-pyridin-4-ide;tetrakis(iridium);1-methyl-2-phenylimidazole;1-phenylpyrazole;tris(2-phenylpyridine);pyridine-2-carboxylic acid.

Molecular Properties

Compound Name2,6-dimethyl-3-(1-methylimidazol-2-yl)-4H-pyridin-4-ide;tetrakis(iridium);1-methyl-2-phenylimidazole;1-phenylpyrazole;tris(2-phenylpyridine);pyridine-2-carboxylic acid
PubChem CID158456624
Molecular FormulaC69H57Ir4N11O2-6
Molecular Weight1841.16 g/mol
Exact Mass1843.32
IUPAC Name2,6-dimethyl-3-(1-methylimidazol-2-yl)-4H-pyridin-4-ide;tetrakis(iridium);1-methyl-2-phenylimidazole;1-phenylpyrazole;tris(2-phenylpyridine);pyridine-2-carboxylic acid
SMILESCc1c[c-]c(-c2nccn2C)c(C)n1.Cn1ccnc1-c1[c-]cccc1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-n1cccn1
InChIInChI=1S/C11H12N3.3C11H8N.C10H9N2.C9H7N2.C6H5NO2.4Ir/c1-8-4-5-10(9(2)13-8)11-12-6-7-14(11)3;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-12-8-7-11-10(12)9-5-3-2-4-6-9;1-2-5-9(6-3-1)11-8-4-7-10-11;8-6(9)5-3-1-2-4-7-5;;;;/h4,6-7H,1-3H3;3*1-6,8-9H;2-5,7-8H,1H3;1-5,7-8H;1-4H,(H,8,9);;;;/q6*-1;;;;;
InChIKeyZKGPRUYBIRKFLB-UHFFFAOYSA-N
XLogP13.88
TPSA155.21 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001841.16
LogP ≤ 513.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

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iridium;6-phenylpyridine-2-carboxylic acid;1-(3-pyrazol-1-ylbenzene-2-id-1-yl)pyrazole
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CID 58163263
iridium;1-(2-methyl-3,7-dihydroinden-7-id-1-yl)pyrazole;2-phenylpyridine
CID 58991687
bis(iridium);2-phenylpyridine;1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole
CID 160529922
pentakis(iridium);1-methyl-2-(3-phenylbenzene-2-id-1-yl)imidazole;1-methyl-2-(4-phenylbenzene-6-id-1-yl)imidazole;1-methyl-2-phenylimidazole;1-methyl-4-phenyl-2-phenylimidazole;1-methyl-5-phenyl-2-phenylimidazole;1-phenylpyrazole
CID 161409759
2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;1-(2,6-dimethylphenyl)-2-phenylimidazole;tetrakis(iridium);iridium(3+);bis(1-methyl-2-phenylimidazole);1-phenyl-2-phenylimidazole;1-phenyl-3-phenyl-2H-imidazol-2-ide
CID 158359208
iridium;1-methyl-4-phenyl-2-phenylimidazole;2-phenylpyridine
CID 170539604
carbanide;3,5-di(pyrazol-1-yl)-4H-pyridin-4-ide;iridium(3+);2-phenylpyridine
CID 58965563
4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;pentakis(iridium);1-methyl-2-(2-phenylbenzene-6-id-1-yl)imidazole;1-methyl-2-(3-phenylbenzene-2-id-1-yl)imidazole;1-methyl-2-(3-phenylbenzene-6-id-1-yl)imidazole;1-methyl-2-(4-phenylbenzene-6-id-1-yl)imidazole;pyridine-2-carboxylic acid
CID 160755975

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-3-(1-methylimidazol-2-yl)-4H-pyridin-4-ide;tetrakis(iridium);1-methyl-2-phenylimidazole;1-phenylpyrazole;tris(2-phenylpyridine);pyridine-2-carboxylic acid?
The IUPAC name of 2,6-dimethyl-3-(1-methylimidazol-2-yl)-4H-pyridin-4-ide;tetrakis(iridium);1-methyl-2-phenylimidazole;1-phenylpyrazole;tris(2-phenylpyridine);pyridine-2-carboxylic acid (CID 158456624) is 2,6-dimethyl-3-(1-methylimidazol-2-yl)-4H-pyridin-4-ide;tetrakis(iridium);1-methyl-2-phenylimidazole;1-phenylpyrazole;tris(2-phenylpyridine);pyridine-2-carboxylic acid.
What is the SMILES notation for 2,6-dimethyl-3-(1-methylimidazol-2-yl)-4H-pyridin-4-ide;tetrakis(iridium);1-methyl-2-phenylimidazole;1-phenylpyrazole;tris(2-phenylpyridine);pyridine-2-carboxylic acid?
The canonical SMILES for 2,6-dimethyl-3-(1-methylimidazol-2-yl)-4H-pyridin-4-ide;tetrakis(iridium);1-methyl-2-phenylimidazole;1-phenylpyrazole;tris(2-phenylpyridine);pyridine-2-carboxylic acid is Cc1c[c-]c(-c2nccn2C)c(C)n1.Cn1ccnc1-c1[c-]cccc1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-n1cccn1.
What is the InChIKey of 2,6-dimethyl-3-(1-methylimidazol-2-yl)-4H-pyridin-4-ide;tetrakis(iridium);1-methyl-2-phenylimidazole;1-phenylpyrazole;tris(2-phenylpyridine);pyridine-2-carboxylic acid?
The InChIKey is ZKGPRUYBIRKFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N3.3C11H8N.C10H9N2.C9H7N2.C6H5NO2.4Ir/c1-8-4-5-10(9(2)13-8)11-12-6-7-14(11)3;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-12-8-7-11-10(12)9-5-3-2-4-6-9;1-2-5-9(6-3-1)11-8-4-7-10-11;8-6(9)5-3-1-2-4-7-5;;;;/h4,6-7H,1-3H3;3*1-6,8-9H;2-5,7-8H,1H3;1-5,7-8H;1-4H,(H,8,9);;;;/q6*-1;;;;;.
What are the key properties of 2,6-dimethyl-3-(1-methylimidazol-2-yl)-4H-pyridin-4-ide;tetrakis(iridium);1-methyl-2-phenylimidazole;1-phenylpyrazole;tris(2-phenylpyridine);pyridine-2-carboxylic acid?
2,6-dimethyl-3-(1-methylimidazol-2-yl)-4H-pyridin-4-ide;tetrakis(iridium);1-methyl-2-phenylimidazole;1-phenylpyrazole;tris(2-phenylpyridine);pyridine-2-carboxylic acid has a molecular weight of 1841.16 g/mol, XLogP of 13.88, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-3-(1-methylimidazol-2-yl)-4H-pyridin-4-ide;tetrakis(iridium);1-methyl-2-phenylimidazole;1-phenylpyrazole;tris(2-phenylpyridine);pyridine-2-carboxylic acid is sourced from PubChem (CID 158456624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).