tris(1,5-dimethyl-4-(2-methylbenzene-6-id-1-yl)imidazole);iridium(3+)

C36H39IrN6 — CID 58401703

IUPACtris(1,5-dimethyl-4-(2-methylbenzene-6-id-1-yl)imidazole);iridium(3+)
SMILESCc1ccc[c-]c1-c1ncn(C)c1C.Cc1ccc[c-]c1-c1ncn(C)c1C.Cc1ccc[c-]c1-c1ncn(C)c1C.[Ir+3]
InChIInChI=1S/3C12H13N2.Ir/c3*1-9-6-4-5-7-11(9)12-10(2)14(3)8-13-12;/h3*4-6,8H,1-3H3;/q3*-1;+3
InChIKeyUHURCYWOTGQSAL-UHFFFAOYSA-N
MW747.97 g/mol
LogP7.51
Rot. Bonds3

About tris(1,5-dimethyl-4-(2-methylbenzene-6-id-1-yl)imidazole);iridium(3+)

tris(1,5-dimethyl-4-(2-methylbenzene-6-id-1-yl)imidazole);iridium(3+) (PubChem CID 58401703) has the molecular formula C36H39IrN6 and a molecular weight of 747.97 g/mol. Its IUPAC name is tris(1,5-dimethyl-4-(2-methylbenzene-6-id-1-yl)imidazole);iridium(3+).

Molecular Properties

Compound Nametris(1,5-dimethyl-4-(2-methylbenzene-6-id-1-yl)imidazole);iridium(3+)
PubChem CID58401703
Molecular FormulaC36H39IrN6
Molecular Weight747.97 g/mol
Exact Mass748.29
IUPAC Nametris(1,5-dimethyl-4-(2-methylbenzene-6-id-1-yl)imidazole);iridium(3+)
SMILESCc1ccc[c-]c1-c1ncn(C)c1C.Cc1ccc[c-]c1-c1ncn(C)c1C.Cc1ccc[c-]c1-c1ncn(C)c1C.[Ir+3]
InChIInChI=1S/3C12H13N2.Ir/c3*1-9-6-4-5-7-11(9)12-10(2)14(3)8-13-12;/h3*4-6,8H,1-3H3;/q3*-1;+3
InChIKeyUHURCYWOTGQSAL-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
Bis(5-methyl-4-(2-methylbenzene-6-id-1-yl)-1-(2,2,2-trifluoroethyl)imidazole);platinum(2+)
CID 59661443
Tris(1,5-dimethyl-4-(3-phenylbenzene-6-id-1-yl)imidazole);iridium(3+)
CID 58401248
Iridium(3+);tris(4-(2-methylbenzene-6-id-1-yl)-1-propan-2-ylimidazole)
CID 58401336
iridium(3+);tris(3-methyl-5,9-dihydro-4H-benzo[e]benzimidazol-9-ide)
CID 58401347
Iridium(3+);tris(1,2,5-trimethyl-4-phenylimidazole)
CID 58401390
Bis(1,5-dimethyl-4-(2-methylbenzene-6-id-1-yl)imidazole);platinum(2+)
CID 58401570
bis(3-(1,5-dimethylimidazol-4-yl)-4H-pyridin-4-ide);platinum(2+)
CID 58401802
Tris(1,5-dimethyl-4-phenylimidazole);iridium(3+)
CID 58401830
bis(3-methyl-5,9-dihydro-4H-benzo[e]benzimidazol-9-ide);platinum(2+)
CID 58401857
tris(3-(1,5-dimethylimidazol-4-yl)-4H-pyridin-4-ide);iridium(3+)
CID 58401904
Bis(1,5-dimethyl-4-phenylimidazole);platinum(2+)
CID 58401905

Frequently Asked Questions

What is the IUPAC name of tris(1,5-dimethyl-4-(2-methylbenzene-6-id-1-yl)imidazole);iridium(3+)?
The IUPAC name of tris(1,5-dimethyl-4-(2-methylbenzene-6-id-1-yl)imidazole);iridium(3+) (CID 58401703) is tris(1,5-dimethyl-4-(2-methylbenzene-6-id-1-yl)imidazole);iridium(3+).
What is the SMILES notation for tris(1,5-dimethyl-4-(2-methylbenzene-6-id-1-yl)imidazole);iridium(3+)?
The canonical SMILES for tris(1,5-dimethyl-4-(2-methylbenzene-6-id-1-yl)imidazole);iridium(3+) is Cc1ccc[c-]c1-c1ncn(C)c1C.Cc1ccc[c-]c1-c1ncn(C)c1C.Cc1ccc[c-]c1-c1ncn(C)c1C.[Ir+3].
What is the InChIKey of tris(1,5-dimethyl-4-(2-methylbenzene-6-id-1-yl)imidazole);iridium(3+)?
The InChIKey is UHURCYWOTGQSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H13N2.Ir/c3*1-9-6-4-5-7-11(9)12-10(2)14(3)8-13-12;/h3*4-6,8H,1-3H3;/q3*-1;+3.
What are the key properties of tris(1,5-dimethyl-4-(2-methylbenzene-6-id-1-yl)imidazole);iridium(3+)?
tris(1,5-dimethyl-4-(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-4-(2-methylbenzene-6-id-1-yl)imidazole);iridium(3+) is sourced from PubChem (CID 58401703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).