tris(4-(2,4-dimethylbenzene-6-id-1-yl)-1-methylimidazole);iridium(3+)

C36H39IrN6 — CID 58401349

IUPACtris(4-(2,4-dimethylbenzene-6-id-1-yl)-1-methylimidazole);iridium(3+)
SMILESCc1c[c-]c(-c2cn(C)cn2)c(C)c1.Cc1c[c-]c(-c2cn(C)cn2)c(C)c1.Cc1c[c-]c(-c2cn(C)cn2)c(C)c1.[Ir+3]
InChIInChI=1S/3C12H13N2.Ir/c3*1-9-4-5-11(10(2)6-9)12-7-14(3)8-13-12;/h3*4,6-8H,1-3H3;/q3*-1;+3
InChIKeyKMHZKBARSIFWFB-UHFFFAOYSA-N
MW747.97 g/mol
LogP7.51
Rot. Bonds3

About tris(4-(2,4-dimethylbenzene-6-id-1-yl)-1-methylimidazole);iridium(3+)

tris(4-(2,4-dimethylbenzene-6-id-1-yl)-1-methylimidazole);iridium(3+) (PubChem CID 58401349) has the molecular formula C36H39IrN6 and a molecular weight of 747.97 g/mol. Its IUPAC name is tris(4-(2,4-dimethylbenzene-6-id-1-yl)-1-methylimidazole);iridium(3+).

Molecular Properties

Compound Nametris(4-(2,4-dimethylbenzene-6-id-1-yl)-1-methylimidazole);iridium(3+)
PubChem CID58401349
Molecular FormulaC36H39IrN6
Molecular Weight747.97 g/mol
Exact Mass748.29
IUPAC Nametris(4-(2,4-dimethylbenzene-6-id-1-yl)-1-methylimidazole);iridium(3+)
SMILESCc1c[c-]c(-c2cn(C)cn2)c(C)c1.Cc1c[c-]c(-c2cn(C)cn2)c(C)c1.Cc1c[c-]c(-c2cn(C)cn2)c(C)c1.[Ir+3]
InChIInChI=1S/3C12H13N2.Ir/c3*1-9-4-5-11(10(2)6-9)12-7-14(3)8-13-12;/h3*4,6-8H,1-3H3;/q3*-1;+3
InChIKeyKMHZKBARSIFWFB-UHFFFAOYSA-N
XLogP7.51
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.97
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Iridium(3+);bis(4-(2-methylbenzene-6-id-1-yl)-1-(2,2,2-trifluoroethyl)imidazole);1-methyl-4-(2-methylbenzene-6-id-1-yl)imidazole
CID 58401384
2,4-bis(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;iridium;1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide
CID 167413501
3-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-diene;iridium;1-propan-2-yl-3-[3-(3-propan-2-yl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide
CID 167413515
3-[2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-4-yl]-2,6-difluoro-4H-pyridin-4-ide;iridium;1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide
CID 167413517
3-[2-(2,6-difluoro-4H-pyridin-4-id-3-yl)-1-methylimidazol-4-yl]-2,6-difluoro-4H-pyridin-4-ide;iridium;1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide
CID 167413532
3-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-2,6-difluoro-4H-pyridin-4-ide;iridium;1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide
CID 167413534
3-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-diene;iridium;1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide
CID 167413539
CID 167413549
CID 167413549
Bis(2-tert-butyl-1-methyl-4-phenylimidazole);difluoroiridium(1+);iridium
CID 58163247
Iridium(3+);tris(4-(2-methylbenzene-6-id-1-yl)-1-propan-2-ylimidazole)
CID 58401336
Iridium(3+);tris(1,2,5-trimethyl-4-phenylimidazole)
CID 58401390
4-(2,4-Dimethoxybenzene-6-id-1-yl)-1-methylimidazole;[3-(hydroxymethyl)-4-(1-methylimidazol-4-yl)benzene-5-id-1-yl]methanol;iridium(3+);[5-methoxy-2-(1-methylimidazol-4-yl)benzene-3-id-1-yl]methanol
CID 58401526

Frequently Asked Questions

What is the IUPAC name of tris(4-(2,4-dimethylbenzene-6-id-1-yl)-1-methylimidazole);iridium(3+)?
The IUPAC name of tris(4-(2,4-dimethylbenzene-6-id-1-yl)-1-methylimidazole);iridium(3+) (CID 58401349) is tris(4-(2,4-dimethylbenzene-6-id-1-yl)-1-methylimidazole);iridium(3+).
What is the SMILES notation for tris(4-(2,4-dimethylbenzene-6-id-1-yl)-1-methylimidazole);iridium(3+)?
The canonical SMILES for tris(4-(2,4-dimethylbenzene-6-id-1-yl)-1-methylimidazole);iridium(3+) is Cc1c[c-]c(-c2cn(C)cn2)c(C)c1.Cc1c[c-]c(-c2cn(C)cn2)c(C)c1.Cc1c[c-]c(-c2cn(C)cn2)c(C)c1.[Ir+3].
What is the InChIKey of tris(4-(2,4-dimethylbenzene-6-id-1-yl)-1-methylimidazole);iridium(3+)?
The InChIKey is KMHZKBARSIFWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H13N2.Ir/c3*1-9-4-5-11(10(2)6-9)12-7-14(3)8-13-12;/h3*4,6-8H,1-3H3;/q3*-1;+3.
What are the key properties of tris(4-(2,4-dimethylbenzene-6-id-1-yl)-1-methylimidazole);iridium(3+)?
tris(4-(2,4-dimethylbenzene-6-id-1-yl)-1-methylimidazole);iridium(3+) has a molecular weight of 747.97 g/mol, XLogP of 7.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-(2,4-dimethylbenzene-6-id-1-yl)-1-methylimidazole);iridium(3+) is sourced from PubChem (CID 58401349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).