1-[2,6-bis(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-2-phenylimidazole;iridium

C21H23IrN2- — CID 59546936

IUPAC1-[2,6-bis(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-2-phenylimidazole;iridium
SMILES[2H]C([2H])([2H])C([2H])(c1cccc(C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c1-n1ccnc1-c1[c-]cccc1)C([2H])([2H])[2H].[Ir]
InChIInChI=1S/C21H23N2.Ir/c1-15(2)18-11-8-12-19(16(3)4)20(18)23-14-13-22-21(23)17-9-6-5-7-10-17;/h5-9,11-16H,1-4H3;/q-1;/i1D3,2D3,3D3,4D3,15D,16D;
InChIKeyJXBBSWZZOBZVOP-WYLPCRNDSA-N
MW509.73 g/mol
LogP5.58
Rot. Bonds8

About 1-[2,6-bis(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-2-phenylimidazole;iridium

1-[2,6-bis(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-2-phenylimidazole;iridium (PubChem CID 59546936) has the molecular formula C21H23IrN2- and a molecular weight of 509.73 g/mol. Its IUPAC name is 1-[2,6-bis(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-2-phenylimidazole;iridium.

Molecular Properties

Compound Name1-[2,6-bis(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-2-phenylimidazole;iridium
PubChem CID59546936
Molecular FormulaC21H23IrN2-
Molecular Weight509.73 g/mol
Exact Mass510.24
IUPAC Name1-[2,6-bis(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-2-phenylimidazole;iridium
SMILES[2H]C([2H])([2H])C([2H])(c1cccc(C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c1-n1ccnc1-c1[c-]cccc1)C([2H])([2H])[2H].[Ir]
InChIInChI=1S/C21H23N2.Ir/c1-15(2)18-11-8-12-19(16(3)4)20(18)23-14-13-22-21(23)17-9-6-5-7-10-17;/h5-9,11-16H,1-4H3;/q-1;/i1D3,2D3,3D3,4D3,15D,16D;
InChIKeyJXBBSWZZOBZVOP-WYLPCRNDSA-N
XLogP5.58
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.73
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,6-dimethylphenyl)-2-phenylimidazole;platinum
CID 58162919
bis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);iridium(3+);2-phenylpyridine
CID 170539461
tris(1-[2-(2,6-dimethylphenyl)-6-propan-2-ylphenyl]-2-phenylimidazole);iridium(3+)
CID 86292659
butan-2-ol;1-(2,6-dimethylphenyl)-2-phenylimidazole;iridium
CID 155610263
1-(2,6-dimethylphenyl)-2-phenylimidazole;iridium;2-phenylquinoline
CID 140663295
iridium(3+);tris(1-phenyl-2-phenylimidazole)
CID 58401377
iridium(3+);tris(1-(2-pentan-2-yl-6-phenylphenyl)-2-phenylimidazole)
CID 86292853
1-(2,6-dimethyl-4-phenoxyphenyl)-2-phenylimidazole;iridium
CID 58947249
iridium;oxalic acid;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole
CID 153499828
1-[2,6-bis(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-2-dibenzofuran-2-ylimidazole
CID 166564056
iridium;1-naphthalen-1-yl-2-phenylimidazole
CID 58113418
3-[2,6-bis(1,1-dideuterio-2-methylpropyl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-phenylimidazole;3-[2-(1,1-dideuterio-2-methylpropyl)-6-(1,1,3,3,3-pentadeuterio-2-methylpropyl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;pentakis(iridium);2-phenyl-1-[4-phenyl-2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]imidazole
CID 159748075

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-bis(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-2-phenylimidazole;iridium?
The IUPAC name of 1-[2,6-bis(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-2-phenylimidazole;iridium (CID 59546936) is 1-[2,6-bis(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-2-phenylimidazole;iridium.
What is the SMILES notation for 1-[2,6-bis(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-2-phenylimidazole;iridium?
The canonical SMILES for 1-[2,6-bis(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-2-phenylimidazole;iridium is [2H]C([2H])([2H])C([2H])(c1cccc(C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c1-n1ccnc1-c1[c-]cccc1)C([2H])([2H])[2H].[Ir].
What is the InChIKey of 1-[2,6-bis(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-2-phenylimidazole;iridium?
The InChIKey is JXBBSWZZOBZVOP-WYLPCRNDSA-N. The full InChI is InChI=1S/C21H23N2.Ir/c1-15(2)18-11-8-12-19(16(3)4)20(18)23-14-13-22-21(23)17-9-6-5-7-10-17;/h5-9,11-16H,1-4H3;/q-1;/i1D3,2D3,3D3,4D3,15D,16D;.
What are the key properties of 1-[2,6-bis(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-2-phenylimidazole;iridium?
1-[2,6-bis(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-2-phenylimidazole;iridium has a molecular weight of 509.73 g/mol, XLogP of 5.58, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-bis(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-2-phenylimidazole;iridium is sourced from PubChem (CID 59546936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).