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

C36H39IrN6O — CID 59661721

IUPACbis(1,5-dimethyl-2-(2-methylbenzene-6-id-1-yl)imidazole);iridium(3+);2-(2-methoxybenzene-6-id-1-yl)-1,5-dimethylimidazole
SMILESCOc1ccc[c-]c1-c1ncc(C)n1C.Cc1ccc[c-]c1-c1ncc(C)n1C.Cc1ccc[c-]c1-c1ncc(C)n1C.[Ir+3]
InChIInChI=1S/C12H13N2O.2C12H13N2.Ir/c1-9-8-13-12(14(9)2)10-6-4-5-7-11(10)15-3;2*1-9-6-4-5-7-11(9)12-13-8-10(2)14(12)3;/h4-5,7-8H,1-3H3;2*4-6,8H,1-3H3;/q3*-1;+3
InChIKeyDOKQOXGNKMNDJD-UHFFFAOYSA-N
MW763.97 g/mol
LogP7.21
Rot. Bonds4

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

bis(1,5-dimethyl-2-(2-methylbenzene-6-id-1-yl)imidazole);iridium(3+);2-(2-methoxybenzene-6-id-1-yl)-1,5-dimethylimidazole (PubChem CID 59661721) has the molecular formula C36H39IrN6O and a molecular weight of 763.97 g/mol. Its IUPAC name is bis(1,5-dimethyl-2-(2-methylbenzene-6-id-1-yl)imidazole);iridium(3+);2-(2-methoxybenzene-6-id-1-yl)-1,5-dimethylimidazole.

Molecular Properties

Compound Namebis(1,5-dimethyl-2-(2-methylbenzene-6-id-1-yl)imidazole);iridium(3+);2-(2-methoxybenzene-6-id-1-yl)-1,5-dimethylimidazole
PubChem CID59661721
Molecular FormulaC36H39IrN6O
Molecular Weight763.97 g/mol
Exact Mass764.28
IUPAC Namebis(1,5-dimethyl-2-(2-methylbenzene-6-id-1-yl)imidazole);iridium(3+);2-(2-methoxybenzene-6-id-1-yl)-1,5-dimethylimidazole
SMILESCOc1ccc[c-]c1-c1ncc(C)n1C.Cc1ccc[c-]c1-c1ncc(C)n1C.Cc1ccc[c-]c1-c1ncc(C)n1C.[Ir+3]
InChIInChI=1S/C12H13N2O.2C12H13N2.Ir/c1-9-8-13-12(14(9)2)10-6-4-5-7-11(10)15-3;2*1-9-6-4-5-7-11(9)12-13-8-10(2)14(12)3;/h4-5,7-8H,1-3H3;2*4-6,8H,1-3H3;/q3*-1;+3
InChIKeyDOKQOXGNKMNDJD-UHFFFAOYSA-N
XLogP7.21
TPSA62.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.97
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Iridium(3+);2-(2-methoxybenzene-6-id-1-yl)-1-methylimidazole;bis([2-(1-methylimidazol-2-yl)benzene-3-id-1-yl]methanol)
CID 58401323
Tris(1,5-dimethyl-2-(2-methylbenzene-6-id-1-yl)imidazole);iridium(3+)
CID 58401543
Iridium(3+);2-(2-methoxybenzene-6-id-1-yl)-1-methylimidazole;bis(1-methyl-2-phenylimidazole)
CID 58401633
Tris(2-(2,4-dimethoxybenzene-6-id-1-yl)-1-methylimidazole);iridium(3+)
CID 59661504
Iridium(3+);tris(2-(2-methoxybenzene-6-id-1-yl)-1-methylimidazole)
CID 59661543
Bis(2-(2,4-dimethylbenzene-6-id-1-yl)-1-methylimidazole);iridium(3+);2-(2-methoxy-4-methylbenzene-6-id-1-yl)-1-methylimidazole
CID 59661608
2,6-dimethyl-9-[(2-methyl-6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-id-9-yl)oxy]-5,10-dihydroimidazo[1,2-c]quinazolin-10-ide;platinum(2+)
CID 162492085
2-methyl-9-[(2-methyl-6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-id-9-yl)oxy]-6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;platinum(2+)
CID 162492165
2-methyl-9-[(2-methyl-6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-id-9-yl)oxy]-5,10-dihydroimidazo[1,2-c][1,3]benzoxazin-10-ide;platinum(2+)
CID 162492175
1,4-Dimethyl-2-[3-[3-(1-methylimidazol-2-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]imidazole;platinum(2+)
CID 164702677

Frequently Asked Questions

What is the IUPAC name of bis(1,5-dimethyl-2-(2-methylbenzene-6-id-1-yl)imidazole);iridium(3+);2-(2-methoxybenzene-6-id-1-yl)-1,5-dimethylimidazole?
The IUPAC name of bis(1,5-dimethyl-2-(2-methylbenzene-6-id-1-yl)imidazole);iridium(3+);2-(2-methoxybenzene-6-id-1-yl)-1,5-dimethylimidazole (CID 59661721) is bis(1,5-dimethyl-2-(2-methylbenzene-6-id-1-yl)imidazole);iridium(3+);2-(2-methoxybenzene-6-id-1-yl)-1,5-dimethylimidazole.
What is the SMILES notation for bis(1,5-dimethyl-2-(2-methylbenzene-6-id-1-yl)imidazole);iridium(3+);2-(2-methoxybenzene-6-id-1-yl)-1,5-dimethylimidazole?
The canonical SMILES for bis(1,5-dimethyl-2-(2-methylbenzene-6-id-1-yl)imidazole);iridium(3+);2-(2-methoxybenzene-6-id-1-yl)-1,5-dimethylimidazole is COc1ccc[c-]c1-c1ncc(C)n1C.Cc1ccc[c-]c1-c1ncc(C)n1C.Cc1ccc[c-]c1-c1ncc(C)n1C.[Ir+3].
What is the InChIKey of bis(1,5-dimethyl-2-(2-methylbenzene-6-id-1-yl)imidazole);iridium(3+);2-(2-methoxybenzene-6-id-1-yl)-1,5-dimethylimidazole?
The InChIKey is DOKQOXGNKMNDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N2O.2C12H13N2.Ir/c1-9-8-13-12(14(9)2)10-6-4-5-7-11(10)15-3;2*1-9-6-4-5-7-11(9)12-13-8-10(2)14(12)3;/h4-5,7-8H,1-3H3;2*4-6,8H,1-3H3;/q3*-1;+3.
What are the key properties of bis(1,5-dimethyl-2-(2-methylbenzene-6-id-1-yl)imidazole);iridium(3+);2-(2-methoxybenzene-6-id-1-yl)-1,5-dimethylimidazole?
bis(1,5-dimethyl-2-(2-methylbenzene-6-id-1-yl)imidazole);iridium(3+);2-(2-methoxybenzene-6-id-1-yl)-1,5-dimethylimidazole has a molecular weight of 763.97 g/mol, XLogP of 7.21, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,5-dimethyl-2-(2-methylbenzene-6-id-1-yl)imidazole);iridium(3+);2-(2-methoxybenzene-6-id-1-yl)-1,5-dimethylimidazole is sourced from PubChem (CID 59661721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).