2-(3,6-dihydro-2H-1-benzofuran-6-id-5-yl)-1-(2-methyl-6-phenylphenyl)imidazole;iridium

C24H19IrN2O- — CID 58947574

IUPAC2-(3,6-dihydro-2H-1-benzofuran-6-id-5-yl)-1-(2-methyl-6-phenylphenyl)imidazole;iridium
SMILESCc1cccc(-c2ccccc2)c1-n1ccnc1-c1[c-]cc2c(c1)CCO2.[Ir]
InChIInChI=1S/C24H19N2O.Ir/c1-17-6-5-9-21(18-7-3-2-4-8-18)23(17)26-14-13-25-24(26)20-10-11-22-19(16-20)12-15-27-22;/h2-9,11,13-14,16H,12,15H2,1H3;/q-1;
InChIKeyNXGMRLDFLZMCGQ-UHFFFAOYSA-N
MW543.65 g/mol
LogP5.25
Rot. Bonds3

About 2-(3,6-dihydro-2H-1-benzofuran-6-id-5-yl)-1-(2-methyl-6-phenylphenyl)imidazole;iridium

2-(3,6-dihydro-2H-1-benzofuran-6-id-5-yl)-1-(2-methyl-6-phenylphenyl)imidazole;iridium (PubChem CID 58947574) has the molecular formula C24H19IrN2O- and a molecular weight of 543.65 g/mol. Its IUPAC name is 2-(3,6-dihydro-2H-1-benzofuran-6-id-5-yl)-1-(2-methyl-6-phenylphenyl)imidazole;iridium.

Molecular Properties

Compound Name2-(3,6-dihydro-2H-1-benzofuran-6-id-5-yl)-1-(2-methyl-6-phenylphenyl)imidazole;iridium
PubChem CID58947574
Molecular FormulaC24H19IrN2O-
Molecular Weight543.65 g/mol
Exact Mass544.11
IUPAC Name2-(3,6-dihydro-2H-1-benzofuran-6-id-5-yl)-1-(2-methyl-6-phenylphenyl)imidazole;iridium
SMILESCc1cccc(-c2ccccc2)c1-n1ccnc1-c1[c-]cc2c(c1)CCO2.[Ir]
InChIInChI=1S/C24H19N2O.Ir/c1-17-6-5-9-21(18-7-3-2-4-8-18)23(17)26-14-13-25-24(26)20-10-11-22-19(16-20)12-15-27-22;/h2-9,11,13-14,16H,12,15H2,1H3;/q-1;
InChIKeyNXGMRLDFLZMCGQ-UHFFFAOYSA-N
XLogP5.25
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.65
LogP ≤ 55.25
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-(3H-dibenzofuran-3-id-2-yl)-1-(2,6-diphenylphenyl)imidazole;iridium
CID 58947482
2-(2,3-dihydro-1-benzofuran-5-yl)-1-(2-methylphenyl)imidazole
CID 58947269
1-(2,6-dimethylphenyl)-2-(4-methylbenzene-6-id-1-yl)imidazole;iridium
CID 58750753
2-(3-bromo-4-methoxybenzene-6-id-1-yl)-1-(2,6-dimethylphenyl)imidazole;iridium
CID 58947306
5-methyl-6-phenyl-2,3-dihydro-1-benzofuran
CID 12878338
1-(4-methyl-2,6-diphenylphenyl)-2-(2-methylphenyl)imidazole
CID 58750814
1-(2,6-dimethylphenyl)-2-phenylimidazole;platinum
CID 58162919
1-[2-methyl-6-(trideuteriomethyl)phenyl]-2-phenylimidazole
CID 158537931
iridium;9-phenyl-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2H-carbazol-2-ide
CID 59171953
1-(2,6-diphenylphenyl)-2-(8-propan-2-yl-9H-fluoren-3-yl)imidazole
CID 157071035
1-(2,6-dicyclopentyl-3-phenylphenyl)-2-phenylimidazole;iridium
CID 58175627
3-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpyridine
CID 122202103

Frequently Asked Questions

What is the IUPAC name of 2-(3,6-dihydro-2H-1-benzofuran-6-id-5-yl)-1-(2-methyl-6-phenylphenyl)imidazole;iridium?
The IUPAC name of 2-(3,6-dihydro-2H-1-benzofuran-6-id-5-yl)-1-(2-methyl-6-phenylphenyl)imidazole;iridium (CID 58947574) is 2-(3,6-dihydro-2H-1-benzofuran-6-id-5-yl)-1-(2-methyl-6-phenylphenyl)imidazole;iridium.
What is the SMILES notation for 2-(3,6-dihydro-2H-1-benzofuran-6-id-5-yl)-1-(2-methyl-6-phenylphenyl)imidazole;iridium?
The canonical SMILES for 2-(3,6-dihydro-2H-1-benzofuran-6-id-5-yl)-1-(2-methyl-6-phenylphenyl)imidazole;iridium is Cc1cccc(-c2ccccc2)c1-n1ccnc1-c1[c-]cc2c(c1)CCO2.[Ir].
What is the InChIKey of 2-(3,6-dihydro-2H-1-benzofuran-6-id-5-yl)-1-(2-methyl-6-phenylphenyl)imidazole;iridium?
The InChIKey is NXGMRLDFLZMCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N2O.Ir/c1-17-6-5-9-21(18-7-3-2-4-8-18)23(17)26-14-13-25-24(26)20-10-11-22-19(16-20)12-15-27-22;/h2-9,11,13-14,16H,12,15H2,1H3;/q-1;.
What are the key properties of 2-(3,6-dihydro-2H-1-benzofuran-6-id-5-yl)-1-(2-methyl-6-phenylphenyl)imidazole;iridium?
2-(3,6-dihydro-2H-1-benzofuran-6-id-5-yl)-1-(2-methyl-6-phenylphenyl)imidazole;iridium has a molecular weight of 543.65 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-dihydro-2H-1-benzofuran-6-id-5-yl)-1-(2-methyl-6-phenylphenyl)imidazole;iridium is sourced from PubChem (CID 58947574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).