carbanide;iridium(3+);1-methyl-3-(4-phenylbenzene-6-id-1-yl)-2H-imidazole;1-phenylpyrazole

C26H25IrN4 — CID 162463253

IUPACcarbanide;iridium(3+);1-methyl-3-(4-phenylbenzene-6-id-1-yl)-2H-imidazole;1-phenylpyrazole
SMILESCN1C=CN(c2[c-]cc(-c3ccccc3)cc2)C1.[CH3-].[Ir+3].[c-]1ccccc1-n1cccn1
InChIInChI=1S/C16H15N2.C9H7N2.CH3.Ir/c1-17-11-12-18(13-17)16-9-7-15(8-10-16)14-5-3-2-4-6-14;1-2-5-9(6-3-1)11-8-4-7-10-11;;/h2-9,11-12H,13H2,1H3;1-5,7-8H;1H3;/q3*-1;+3
InChIKeyYRHQJBUTHMACTE-UHFFFAOYSA-N
MW585.73 g/mol
LogP5.45
Rot. Bonds3

About carbanide;iridium(3+);1-methyl-3-(4-phenylbenzene-6-id-1-yl)-2H-imidazole;1-phenylpyrazole

carbanide;iridium(3+);1-methyl-3-(4-phenylbenzene-6-id-1-yl)-2H-imidazole;1-phenylpyrazole (PubChem CID 162463253) has the molecular formula C26H25IrN4 and a molecular weight of 585.73 g/mol. Its IUPAC name is carbanide;iridium(3+);1-methyl-3-(4-phenylbenzene-6-id-1-yl)-2H-imidazole;1-phenylpyrazole.

Molecular Properties

Compound Namecarbanide;iridium(3+);1-methyl-3-(4-phenylbenzene-6-id-1-yl)-2H-imidazole;1-phenylpyrazole
PubChem CID162463253
Molecular FormulaC26H25IrN4
Molecular Weight585.73 g/mol
Exact Mass586.17
IUPAC Namecarbanide;iridium(3+);1-methyl-3-(4-phenylbenzene-6-id-1-yl)-2H-imidazole;1-phenylpyrazole
SMILESCN1C=CN(c2[c-]cc(-c3ccccc3)cc2)C1.[CH3-].[Ir+3].[c-]1ccccc1-n1cccn1
InChIInChI=1S/C16H15N2.C9H7N2.CH3.Ir/c1-17-11-12-18(13-17)16-9-7-15(8-10-16)14-5-3-2-4-6-14;1-2-5-9(6-3-1)11-8-4-7-10-11;;/h2-9,11-12H,13H2,1H3;1-5,7-8H;1H3;/q3*-1;+3
InChIKeyYRHQJBUTHMACTE-UHFFFAOYSA-N
XLogP5.45
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.73
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

iridium(3+);tris(1-methyl-3-phenyl-2H-imidazole)
CID 24887871
1-[4-[2-[3,5-bis[2-(4-pyrazol-1-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyrazole;iridium(3+)
CID 162483831
bis(3,5-dimethyl-1-(3-phenylbenzene-6-id-1-yl)pyrazole);bis(3,5-dimethyl-1-phenylpyrazole);bis(1-(3-phenylbenzene-6-id-1-yl)pyrazole);1-[3-(4-phenylphenyl)benzene-6-id-1-yl]pyrazole;tris(1-phenylpyrazole);pentakis(rhodium(2+))
CID 157438201
carbanide;iridium;1-methyl-3-[3-(3-methyl-2H-imidazol-1-yl)benzene-2-id-1-yl]-2H-imidazole
CID 140803197
CID 140705635
CID 140705635
3,5-dimethyl-1-phenylpyrazole;iridium(3+);1-methyl-3-[4-(4-phenylphenyl)benzene-6-id-1-yl]imidazolidin-2-ide
CID 162463185
3-(3,5-dimethylphenyl)-1-(4-phenylbenzene-6-id-1-yl)pyrazole;iridium;2-phenylpyridine
CID 170539590
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
carbanide;3,5-di(pyrazol-1-yl)-4H-pyridin-4-ide;iridium(3+);2-phenylpyridine
CID 58965563
bis(iridium);2-phenylpyridine;1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole
CID 160529922
4-dibenzofuran-3-yl-3-methyl-1-phenylpyrazole;1-phenylpyrazole;rhodium(2+)
CID 162463251
1-(4-bromobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide;iridium(3+);5-phenyl-2-phenylpyridine
CID 171745628

Frequently Asked Questions

What is the IUPAC name of carbanide;iridium(3+);1-methyl-3-(4-phenylbenzene-6-id-1-yl)-2H-imidazole;1-phenylpyrazole?
The IUPAC name of carbanide;iridium(3+);1-methyl-3-(4-phenylbenzene-6-id-1-yl)-2H-imidazole;1-phenylpyrazole (CID 162463253) is carbanide;iridium(3+);1-methyl-3-(4-phenylbenzene-6-id-1-yl)-2H-imidazole;1-phenylpyrazole.
What is the SMILES notation for carbanide;iridium(3+);1-methyl-3-(4-phenylbenzene-6-id-1-yl)-2H-imidazole;1-phenylpyrazole?
The canonical SMILES for carbanide;iridium(3+);1-methyl-3-(4-phenylbenzene-6-id-1-yl)-2H-imidazole;1-phenylpyrazole is CN1C=CN(c2[c-]cc(-c3ccccc3)cc2)C1.[CH3-].[Ir+3].[c-]1ccccc1-n1cccn1.
What is the InChIKey of carbanide;iridium(3+);1-methyl-3-(4-phenylbenzene-6-id-1-yl)-2H-imidazole;1-phenylpyrazole?
The InChIKey is YRHQJBUTHMACTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N2.C9H7N2.CH3.Ir/c1-17-11-12-18(13-17)16-9-7-15(8-10-16)14-5-3-2-4-6-14;1-2-5-9(6-3-1)11-8-4-7-10-11;;/h2-9,11-12H,13H2,1H3;1-5,7-8H;1H3;/q3*-1;+3.
What are the key properties of carbanide;iridium(3+);1-methyl-3-(4-phenylbenzene-6-id-1-yl)-2H-imidazole;1-phenylpyrazole?
carbanide;iridium(3+);1-methyl-3-(4-phenylbenzene-6-id-1-yl)-2H-imidazole;1-phenylpyrazole has a molecular weight of 585.73 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;iridium(3+);1-methyl-3-(4-phenylbenzene-6-id-1-yl)-2H-imidazole;1-phenylpyrazole is sourced from PubChem (CID 162463253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).