tris(1,5-dimethyl-2-(2-methylbenzene-6-id-1-yl)imidazole);iridium(3+)

C36H39IrN6 — CID 58401543

IUPACtris(1,5-dimethyl-2-(2-methylbenzene-6-id-1-yl)imidazole);iridium(3+)
SMILESCc1ccc[c-]c1-c1ncc(C)n1C.Cc1ccc[c-]c1-c1ncc(C)n1C.Cc1ccc[c-]c1-c1ncc(C)n1C.[Ir+3]
InChIInChI=1S/3C12H13N2.Ir/c3*1-9-6-4-5-7-11(9)12-13-8-10(2)14(12)3;/h3*4-6,8H,1-3H3;/q3*-1;+3
InChIKeyHXZBSIZUVUBDCD-UHFFFAOYSA-N
MW747.97 g/mol
LogP7.51
Rot. Bonds3

About tris(1,5-dimethyl-2-(2-methylbenzene-6-id-1-yl)imidazole);iridium(3+)

tris(1,5-dimethyl-2-(2-methylbenzene-6-id-1-yl)imidazole);iridium(3+) (PubChem CID 58401543) has the molecular formula C36H39IrN6 and a molecular weight of 747.97 g/mol. Its IUPAC name is tris(1,5-dimethyl-2-(2-methylbenzene-6-id-1-yl)imidazole);iridium(3+).

Molecular Properties

Compound Nametris(1,5-dimethyl-2-(2-methylbenzene-6-id-1-yl)imidazole);iridium(3+)
PubChem CID58401543
Molecular FormulaC36H39IrN6
Molecular Weight747.97 g/mol
Exact Mass748.29
IUPAC Nametris(1,5-dimethyl-2-(2-methylbenzene-6-id-1-yl)imidazole);iridium(3+)
SMILESCc1ccc[c-]c1-c1ncc(C)n1C.Cc1ccc[c-]c1-c1ncc(C)n1C.Cc1ccc[c-]c1-c1ncc(C)n1C.[Ir+3]
InChIInChI=1S/3C12H13N2.Ir/c3*1-9-6-4-5-7-11(9)12-13-8-10(2)14(12)3;/h3*4-6,8H,1-3H3;/q3*-1;+3
InChIKeyHXZBSIZUVUBDCD-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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Frequently Asked Questions

What is the IUPAC name of tris(1,5-dimethyl-2-(2-methylbenzene-6-id-1-yl)imidazole);iridium(3+)?
The IUPAC name of tris(1,5-dimethyl-2-(2-methylbenzene-6-id-1-yl)imidazole);iridium(3+) (CID 58401543) is tris(1,5-dimethyl-2-(2-methylbenzene-6-id-1-yl)imidazole);iridium(3+).
What is the SMILES notation for tris(1,5-dimethyl-2-(2-methylbenzene-6-id-1-yl)imidazole);iridium(3+)?
The canonical SMILES for tris(1,5-dimethyl-2-(2-methylbenzene-6-id-1-yl)imidazole);iridium(3+) is Cc1ccc[c-]c1-c1ncc(C)n1C.Cc1ccc[c-]c1-c1ncc(C)n1C.Cc1ccc[c-]c1-c1ncc(C)n1C.[Ir+3].
What is the InChIKey of tris(1,5-dimethyl-2-(2-methylbenzene-6-id-1-yl)imidazole);iridium(3+)?
The InChIKey is HXZBSIZUVUBDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H13N2.Ir/c3*1-9-6-4-5-7-11(9)12-13-8-10(2)14(12)3;/h3*4-6,8H,1-3H3;/q3*-1;+3.
What are the key properties of tris(1,5-dimethyl-2-(2-methylbenzene-6-id-1-yl)imidazole);iridium(3+)?
tris(1,5-dimethyl-2-(2-methylbenzene-6-id-1-yl)imidazole);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(1,5-dimethyl-2-(2-methylbenzene-6-id-1-yl)imidazole);iridium(3+) is sourced from PubChem (CID 58401543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).