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

C36H39IrN6 — CID 58401368

IUPACtris(2-(2,4-dimethylbenzene-6-id-1-yl)-1-methylimidazole);iridium(3+)
SMILESCc1c[c-]c(-c2nccn2C)c(C)c1.Cc1c[c-]c(-c2nccn2C)c(C)c1.Cc1c[c-]c(-c2nccn2C)c(C)c1.[Ir+3]
InChIInChI=1S/3C12H13N2.Ir/c3*1-9-4-5-11(10(2)8-9)12-13-6-7-14(12)3;/h3*4,6-8H,1-3H3;/q3*-1;+3
InChIKeyZAXPZPDLNLDKGE-UHFFFAOYSA-N
MW747.97 g/mol
LogP7.51
Rot. Bonds3

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

tris(2-(2,4-dimethylbenzene-6-id-1-yl)-1-methylimidazole);iridium(3+) (PubChem CID 58401368) has the molecular formula C36H39IrN6 and a molecular weight of 747.97 g/mol. Its IUPAC name is tris(2-(2,4-dimethylbenzene-6-id-1-yl)-1-methylimidazole);iridium(3+).

Molecular Properties

Compound Nametris(2-(2,4-dimethylbenzene-6-id-1-yl)-1-methylimidazole);iridium(3+)
PubChem CID58401368
Molecular FormulaC36H39IrN6
Molecular Weight747.97 g/mol
Exact Mass748.29
IUPAC Nametris(2-(2,4-dimethylbenzene-6-id-1-yl)-1-methylimidazole);iridium(3+)
SMILESCc1c[c-]c(-c2nccn2C)c(C)c1.Cc1c[c-]c(-c2nccn2C)c(C)c1.Cc1c[c-]c(-c2nccn2C)c(C)c1.[Ir+3]
InChIInChI=1S/3C12H13N2.Ir/c3*1-9-4-5-11(10(2)8-9)12-13-6-7-14(12)3;/h3*4,6-8H,1-3H3;/q3*-1;+3
InChIKeyZAXPZPDLNLDKGE-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;1-methyl-2-phenylimidazole;1-phenyl-1,2,4-triazole
CID 57596125
iridium;4-(1-methylimidazol-2-yl)-3H-pyridin-3-ide;1-methyl-2-phenylimidazole
CID 57596137
Iridium;1-methyl-2-phenylimidazole;4-methyl-3-phenyl-1,2,4-triazole
CID 57596149
Iridium;1-methyl-2-(3-methylbenzene-6-id-1-yl)imidazole;1-methyl-2-phenylimidazole
CID 58163056
1-Methyl-2-(3-methylbenzene-6-id-1-yl)imidazole;1-methyl-2-phenylimidazole;platinum(2+)
CID 58163118
Tetrakis(iridium);octakis(1-methyl-2-phenylimidazole);tetracyanide
CID 58274050
2-(2,4-Dimethoxybenzene-6-id-1-yl)-1-methylimidazole;[3-(hydroxymethyl)-4-(1-methylimidazol-2-yl)benzene-5-id-1-yl]methanol;iridium(3+);[5-methoxy-2-(1-methylimidazol-2-yl)benzene-3-id-1-yl]methanol
CID 58401274
2-(2,4-Dimethylbenzene-6-id-1-yl)-1-methylimidazole;2-(2,4-dimethylbenzene-6-id-1-yl)-1-methylimidazol-1-ium-3-ide;platinum
CID 58401313
iridium(3+);tris(3-(1-methylimidazol-2-yl)-4H-pyridin-4-ide)
CID 58401433
Iridium(3+);tris(1-methyl-2-phenylimidazole)
CID 58401538
Tris(1,5-dimethyl-2-(2-methylbenzene-6-id-1-yl)imidazole);iridium(3+)
CID 58401543
1,4-dimethyl-2-phenyl-2H-imidazol-1-ium;1-methyl-2-phenylimidazole;platinum(2+)
CID 58401579

Frequently Asked Questions

What is the IUPAC name of tris(2-(2,4-dimethylbenzene-6-id-1-yl)-1-methylimidazole);iridium(3+)?
The IUPAC name of tris(2-(2,4-dimethylbenzene-6-id-1-yl)-1-methylimidazole);iridium(3+) (CID 58401368) is tris(2-(2,4-dimethylbenzene-6-id-1-yl)-1-methylimidazole);iridium(3+).
What is the SMILES notation for tris(2-(2,4-dimethylbenzene-6-id-1-yl)-1-methylimidazole);iridium(3+)?
The canonical SMILES for tris(2-(2,4-dimethylbenzene-6-id-1-yl)-1-methylimidazole);iridium(3+) is Cc1c[c-]c(-c2nccn2C)c(C)c1.Cc1c[c-]c(-c2nccn2C)c(C)c1.Cc1c[c-]c(-c2nccn2C)c(C)c1.[Ir+3].
What is the InChIKey of tris(2-(2,4-dimethylbenzene-6-id-1-yl)-1-methylimidazole);iridium(3+)?
The InChIKey is ZAXPZPDLNLDKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H13N2.Ir/c3*1-9-4-5-11(10(2)8-9)12-13-6-7-14(12)3;/h3*4,6-8H,1-3H3;/q3*-1;+3.
What are the key properties of tris(2-(2,4-dimethylbenzene-6-id-1-yl)-1-methylimidazole);iridium(3+)?
tris(2-(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(2-(2,4-dimethylbenzene-6-id-1-yl)-1-methylimidazole);iridium(3+) is sourced from PubChem (CID 58401368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).