2-(3-bromo-4-methoxybenzene-6-id-1-yl)-1-(2,6-dimethylphenyl)imidazole;iridium

C18H16BrIrN2O- — CID 58947306

IUPAC2-(3-bromo-4-methoxybenzene-6-id-1-yl)-1-(2,6-dimethylphenyl)imidazole;iridium
SMILESCOc1c[c-]c(-c2nccn2-c2c(C)cccc2C)cc1Br.[Ir]
InChIInChI=1S/C18H16BrN2O.Ir/c1-12-5-4-6-13(2)17(12)21-10-9-20-18(21)14-7-8-16(22-3)15(19)11-14;/h4-6,8-11H,1-3H3;/q-1;
InChIKeyUIYIQVKQVOMAPH-UHFFFAOYSA-N
MW548.46 g/mol
LogP4.72
Rot. Bonds3

About 2-(3-bromo-4-methoxybenzene-6-id-1-yl)-1-(2,6-dimethylphenyl)imidazole;iridium

2-(3-bromo-4-methoxybenzene-6-id-1-yl)-1-(2,6-dimethylphenyl)imidazole;iridium (PubChem CID 58947306) has the molecular formula C18H16BrIrN2O- and a molecular weight of 548.46 g/mol. Its IUPAC name is 2-(3-bromo-4-methoxybenzene-6-id-1-yl)-1-(2,6-dimethylphenyl)imidazole;iridium.

Molecular Properties

Compound Name2-(3-bromo-4-methoxybenzene-6-id-1-yl)-1-(2,6-dimethylphenyl)imidazole;iridium
PubChem CID58947306
Molecular FormulaC18H16BrIrN2O-
Molecular Weight548.46 g/mol
Exact Mass548.01
IUPAC Name2-(3-bromo-4-methoxybenzene-6-id-1-yl)-1-(2,6-dimethylphenyl)imidazole;iridium
SMILESCOc1c[c-]c(-c2nccn2-c2c(C)cccc2C)cc1Br.[Ir]
InChIInChI=1S/C18H16BrN2O.Ir/c1-12-5-4-6-13(2)17(12)21-10-9-20-18(21)14-7-8-16(22-3)15(19)11-14;/h4-6,8-11H,1-3H3;/q-1;
InChIKeyUIYIQVKQVOMAPH-UHFFFAOYSA-N
XLogP4.72
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.46
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromo-4-methoxybenzene-6-id-1-yl)-1-(1-methylimidazol-2-yl)imidazole;iridium
CID 58947203
1-(2,6-dimethylphenyl)-2-(4-methylbenzene-6-id-1-yl)imidazole;iridium
CID 58750753
1-(2,6-dimethylphenyl)-2-phenylimidazole;platinum
CID 58162919
butan-2-ol;1-(2,6-dimethylphenyl)-2-phenylimidazole;iridium
CID 155610263
iridium;9-phenyl-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2H-carbazol-2-ide
CID 59171953
2-(3,6-dihydro-2H-1-benzofuran-6-id-5-yl)-1-(2-methyl-6-phenylphenyl)imidazole;iridium
CID 58947574
1-(2,6-dimethyl-4-phenoxyphenyl)-2-phenylimidazole;iridium
CID 58947249
1-(2,6-dimethylphenyl)-2-phenylimidazole;iridium;2-phenylquinoline
CID 140663295
2-(2,4-difluoro-6-methylphenyl)-1-(2,6-dimethylphenyl)imidazole
CID 163593022
iridium;oxalic acid;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole
CID 153499828
iridium;5-[1-(4-methoxy-2,6-dimethylphenyl)imidazol-2-yl]-3-methyl-4H-imidazol-4-ide
CID 58947201
2-(3-bromo-4-methoxyphenyl)-1-(1-methylimidazol-2-yl)imidazole
CID 58947204

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methoxybenzene-6-id-1-yl)-1-(2,6-dimethylphenyl)imidazole;iridium?
The IUPAC name of 2-(3-bromo-4-methoxybenzene-6-id-1-yl)-1-(2,6-dimethylphenyl)imidazole;iridium (CID 58947306) is 2-(3-bromo-4-methoxybenzene-6-id-1-yl)-1-(2,6-dimethylphenyl)imidazole;iridium.
What is the SMILES notation for 2-(3-bromo-4-methoxybenzene-6-id-1-yl)-1-(2,6-dimethylphenyl)imidazole;iridium?
The canonical SMILES for 2-(3-bromo-4-methoxybenzene-6-id-1-yl)-1-(2,6-dimethylphenyl)imidazole;iridium is COc1c[c-]c(-c2nccn2-c2c(C)cccc2C)cc1Br.[Ir].
What is the InChIKey of 2-(3-bromo-4-methoxybenzene-6-id-1-yl)-1-(2,6-dimethylphenyl)imidazole;iridium?
The InChIKey is UIYIQVKQVOMAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN2O.Ir/c1-12-5-4-6-13(2)17(12)21-10-9-20-18(21)14-7-8-16(22-3)15(19)11-14;/h4-6,8-11H,1-3H3;/q-1;.
What are the key properties of 2-(3-bromo-4-methoxybenzene-6-id-1-yl)-1-(2,6-dimethylphenyl)imidazole;iridium?
2-(3-bromo-4-methoxybenzene-6-id-1-yl)-1-(2,6-dimethylphenyl)imidazole;iridium has a molecular weight of 548.46 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methoxybenzene-6-id-1-yl)-1-(2,6-dimethylphenyl)imidazole;iridium is sourced from PubChem (CID 58947306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).