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

C36H39IrN6O — CID 59661608

IUPACbis(2-(2,4-dimethylbenzene-6-id-1-yl)-1-methylimidazole);iridium(3+);2-(2-methoxy-4-methylbenzene-6-id-1-yl)-1-methylimidazole
SMILESCOc1cc(C)c[c-]c1-c1nccn1C.Cc1c[c-]c(-c2nccn2C)c(C)c1.Cc1c[c-]c(-c2nccn2C)c(C)c1.[Ir+3]
InChIInChI=1S/C12H13N2O.2C12H13N2.Ir/c1-9-4-5-10(11(8-9)15-3)12-13-6-7-14(12)2;2*1-9-4-5-11(10(2)8-9)12-13-6-7-14(12)3;/h4,6-8H,1-3H3;2*4,6-8H,1-3H3;/q3*-1;+3
InChIKeyYGYRUINRIGEXRV-UHFFFAOYSA-N
MW763.97 g/mol
LogP7.21
Rot. Bonds4

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

bis(2-(2,4-dimethylbenzene-6-id-1-yl)-1-methylimidazole);iridium(3+);2-(2-methoxy-4-methylbenzene-6-id-1-yl)-1-methylimidazole (PubChem CID 59661608) has the molecular formula C36H39IrN6O and a molecular weight of 763.97 g/mol. Its IUPAC name is bis(2-(2,4-dimethylbenzene-6-id-1-yl)-1-methylimidazole);iridium(3+);2-(2-methoxy-4-methylbenzene-6-id-1-yl)-1-methylimidazole.

Molecular Properties

Compound Namebis(2-(2,4-dimethylbenzene-6-id-1-yl)-1-methylimidazole);iridium(3+);2-(2-methoxy-4-methylbenzene-6-id-1-yl)-1-methylimidazole
PubChem CID59661608
Molecular FormulaC36H39IrN6O
Molecular Weight763.97 g/mol
Exact Mass764.28
IUPAC Namebis(2-(2,4-dimethylbenzene-6-id-1-yl)-1-methylimidazole);iridium(3+);2-(2-methoxy-4-methylbenzene-6-id-1-yl)-1-methylimidazole
SMILESCOc1cc(C)c[c-]c1-c1nccn1C.Cc1c[c-]c(-c2nccn2C)c(C)c1.Cc1c[c-]c(-c2nccn2C)c(C)c1.[Ir+3]
InChIInChI=1S/C12H13N2O.2C12H13N2.Ir/c1-9-4-5-10(11(8-9)15-3)12-13-6-7-14(12)2;2*1-9-4-5-11(10(2)8-9)12-13-6-7-14(12)3;/h4,6-8H,1-3H3;2*4,6-8H,1-3H3;/q3*-1;+3
InChIKeyYGYRUINRIGEXRV-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

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
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(2-(2,4-dimethylbenzene-6-id-1-yl)-1-methylimidazole);iridium(3+)
CID 58401368
2-(2,4-Dimethoxybenzene-6-id-1-yl)-1-methylimidazol-1-ium-3-ide;[5-methoxy-2-(1-methylimidazol-2-yl)benzene-3-id-1-yl]methanol;platinum
CID 58401401
Iridium(3+);tris(1-methyl-2-phenylimidazole)
CID 58401538
Iridium(3+);2-(2-methoxybenzene-6-id-1-yl)-1-methylimidazole;bis(1-methyl-2-phenylimidazole)
CID 58401633
Tris(1,4-dimethyl-2-phenylimidazole);iridium(3+)
CID 58401716
Bis(2-(2-methoxybenzene-6-id-1-yl)-1-methylimidazole);platinum(2+)
CID 59661441
Tris(2-(2,4-dimethoxybenzene-6-id-1-yl)-1-methylimidazole);iridium(3+)
CID 59661504
Bis(2-(2,4-dimethoxybenzene-6-id-1-yl)-1-methylimidazole);platinum(2+)
CID 59661525
Iridium(3+);tris(2-(2-methoxybenzene-6-id-1-yl)-1-methylimidazole)
CID 59661543

Frequently Asked Questions

What is the IUPAC name of bis(2-(2,4-dimethylbenzene-6-id-1-yl)-1-methylimidazole);iridium(3+);2-(2-methoxy-4-methylbenzene-6-id-1-yl)-1-methylimidazole?
The IUPAC name of 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) is bis(2-(2,4-dimethylbenzene-6-id-1-yl)-1-methylimidazole);iridium(3+);2-(2-methoxy-4-methylbenzene-6-id-1-yl)-1-methylimidazole.
What is the SMILES notation for bis(2-(2,4-dimethylbenzene-6-id-1-yl)-1-methylimidazole);iridium(3+);2-(2-methoxy-4-methylbenzene-6-id-1-yl)-1-methylimidazole?
The canonical SMILES for bis(2-(2,4-dimethylbenzene-6-id-1-yl)-1-methylimidazole);iridium(3+);2-(2-methoxy-4-methylbenzene-6-id-1-yl)-1-methylimidazole is COc1cc(C)c[c-]c1-c1nccn1C.Cc1c[c-]c(-c2nccn2C)c(C)c1.Cc1c[c-]c(-c2nccn2C)c(C)c1.[Ir+3].
What is the InChIKey of bis(2-(2,4-dimethylbenzene-6-id-1-yl)-1-methylimidazole);iridium(3+);2-(2-methoxy-4-methylbenzene-6-id-1-yl)-1-methylimidazole?
The InChIKey is YGYRUINRIGEXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N2O.2C12H13N2.Ir/c1-9-4-5-10(11(8-9)15-3)12-13-6-7-14(12)2;2*1-9-4-5-11(10(2)8-9)12-13-6-7-14(12)3;/h4,6-8H,1-3H3;2*4,6-8H,1-3H3;/q3*-1;+3.
What are the key properties of bis(2-(2,4-dimethylbenzene-6-id-1-yl)-1-methylimidazole);iridium(3+);2-(2-methoxy-4-methylbenzene-6-id-1-yl)-1-methylimidazole?
bis(2-(2,4-dimethylbenzene-6-id-1-yl)-1-methylimidazole);iridium(3+);2-(2-methoxy-4-methylbenzene-6-id-1-yl)-1-methylimidazole 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(2-(2,4-dimethylbenzene-6-id-1-yl)-1-methylimidazole);iridium(3+);2-(2-methoxy-4-methylbenzene-6-id-1-yl)-1-methylimidazole is sourced from PubChem (CID 59661608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).