4-(2,4-dimethylbenzene-6-id-1-yl)-1,5-dimethylimidazole;bis(4-(2,4-dimethylbenzene-6-id-1-yl)-1-methylimidazole);iridium(3+)

C37H41IrN6 — CID 59661363

IUPAC4-(2,4-dimethylbenzene-6-id-1-yl)-1,5-dimethylimidazole;bis(4-(2,4-dimethylbenzene-6-id-1-yl)-1-methylimidazole);iridium(3+)
SMILESCc1c[c-]c(-c2cn(C)cn2)c(C)c1.Cc1c[c-]c(-c2cn(C)cn2)c(C)c1.Cc1c[c-]c(-c2ncn(C)c2C)c(C)c1.[Ir+3]
InChIInChI=1S/C13H15N2.2C12H13N2.Ir/c1-9-5-6-12(10(2)7-9)13-11(3)15(4)8-14-13;2*1-9-4-5-11(10(2)6-9)12-7-14(3)8-13-12;/h5,7-8H,1-4H3;2*4,6-8H,1-3H3;/q3*-1;+3
InChIKeyINHMQCKZVUFDPK-UHFFFAOYSA-N
MW761.99 g/mol
LogP7.82
Rot. Bonds3

About 4-(2,4-dimethylbenzene-6-id-1-yl)-1,5-dimethylimidazole;bis(4-(2,4-dimethylbenzene-6-id-1-yl)-1-methylimidazole);iridium(3+)

4-(2,4-dimethylbenzene-6-id-1-yl)-1,5-dimethylimidazole;bis(4-(2,4-dimethylbenzene-6-id-1-yl)-1-methylimidazole);iridium(3+) (PubChem CID 59661363) has the molecular formula C37H41IrN6 and a molecular weight of 761.99 g/mol. Its IUPAC name is 4-(2,4-dimethylbenzene-6-id-1-yl)-1,5-dimethylimidazole;bis(4-(2,4-dimethylbenzene-6-id-1-yl)-1-methylimidazole);iridium(3+).

Molecular Properties

Compound Name4-(2,4-dimethylbenzene-6-id-1-yl)-1,5-dimethylimidazole;bis(4-(2,4-dimethylbenzene-6-id-1-yl)-1-methylimidazole);iridium(3+)
PubChem CID59661363
Molecular FormulaC37H41IrN6
Molecular Weight761.99 g/mol
Exact Mass762.30
IUPAC Name4-(2,4-dimethylbenzene-6-id-1-yl)-1,5-dimethylimidazole;bis(4-(2,4-dimethylbenzene-6-id-1-yl)-1-methylimidazole);iridium(3+)
SMILESCc1c[c-]c(-c2cn(C)cn2)c(C)c1.Cc1c[c-]c(-c2cn(C)cn2)c(C)c1.Cc1c[c-]c(-c2ncn(C)c2C)c(C)c1.[Ir+3]
InChIInChI=1S/C13H15N2.2C12H13N2.Ir/c1-9-5-6-12(10(2)7-9)13-11(3)15(4)8-14-13;2*1-9-4-5-11(10(2)6-9)12-7-14(3)8-13-12;/h5,7-8H,1-4H3;2*4,6-8H,1-3H3;/q3*-1;+3
InChIKeyINHMQCKZVUFDPK-UHFFFAOYSA-N
XLogP7.82
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.99
LogP ≤ 57.82
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
2,4-bis(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;iridium;1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide
CID 167413501
3-[2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-4-yl]-2,6-difluoro-4H-pyridin-4-ide;iridium;1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide
CID 167413517
3-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-2,6-difluoro-4H-pyridin-4-ide;iridium;1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide
CID 167413534
Bis(2-tert-butyl-1-methyl-4-phenylimidazole);difluoroiridium(1+);iridium
CID 58163247
Iridium(3+);tris(4-(2-methylbenzene-6-id-1-yl)-1-propan-2-ylimidazole)
CID 58401336
Tris(4-(2,4-dimethylbenzene-6-id-1-yl)-1-methylimidazole);iridium(3+)
CID 58401349
Iridium(3+);tris(1,2,5-trimethyl-4-phenylimidazole)
CID 58401390
Tris(1,5-dimethyl-4-(2-methylbenzene-6-id-1-yl)imidazole);iridium(3+)
CID 58401703
Tris(1,4-dimethyl-2-phenylimidazole);iridium(3+)
CID 58401716
Bis(4-(2,4-dimethylbenzene-6-id-1-yl)-1-methylimidazole);platinum(2+)
CID 58401799
Tris(1,5-dimethyl-4-phenylimidazole);iridium(3+)
CID 58401830

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylbenzene-6-id-1-yl)-1,5-dimethylimidazole;bis(4-(2,4-dimethylbenzene-6-id-1-yl)-1-methylimidazole);iridium(3+)?
The IUPAC name of 4-(2,4-dimethylbenzene-6-id-1-yl)-1,5-dimethylimidazole;bis(4-(2,4-dimethylbenzene-6-id-1-yl)-1-methylimidazole);iridium(3+) (CID 59661363) is 4-(2,4-dimethylbenzene-6-id-1-yl)-1,5-dimethylimidazole;bis(4-(2,4-dimethylbenzene-6-id-1-yl)-1-methylimidazole);iridium(3+).
What is the SMILES notation for 4-(2,4-dimethylbenzene-6-id-1-yl)-1,5-dimethylimidazole;bis(4-(2,4-dimethylbenzene-6-id-1-yl)-1-methylimidazole);iridium(3+)?
The canonical SMILES for 4-(2,4-dimethylbenzene-6-id-1-yl)-1,5-dimethylimidazole;bis(4-(2,4-dimethylbenzene-6-id-1-yl)-1-methylimidazole);iridium(3+) is Cc1c[c-]c(-c2cn(C)cn2)c(C)c1.Cc1c[c-]c(-c2cn(C)cn2)c(C)c1.Cc1c[c-]c(-c2ncn(C)c2C)c(C)c1.[Ir+3].
What is the InChIKey of 4-(2,4-dimethylbenzene-6-id-1-yl)-1,5-dimethylimidazole;bis(4-(2,4-dimethylbenzene-6-id-1-yl)-1-methylimidazole);iridium(3+)?
The InChIKey is INHMQCKZVUFDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N2.2C12H13N2.Ir/c1-9-5-6-12(10(2)7-9)13-11(3)15(4)8-14-13;2*1-9-4-5-11(10(2)6-9)12-7-14(3)8-13-12;/h5,7-8H,1-4H3;2*4,6-8H,1-3H3;/q3*-1;+3.
What are the key properties of 4-(2,4-dimethylbenzene-6-id-1-yl)-1,5-dimethylimidazole;bis(4-(2,4-dimethylbenzene-6-id-1-yl)-1-methylimidazole);iridium(3+)?
4-(2,4-dimethylbenzene-6-id-1-yl)-1,5-dimethylimidazole;bis(4-(2,4-dimethylbenzene-6-id-1-yl)-1-methylimidazole);iridium(3+) has a molecular weight of 761.99 g/mol, XLogP of 7.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylbenzene-6-id-1-yl)-1,5-dimethylimidazole;bis(4-(2,4-dimethylbenzene-6-id-1-yl)-1-methylimidazole);iridium(3+) is sourced from PubChem (CID 59661363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).