1-(2,6-dimethylphenyl)-2-phenyl-5-(trideuteriomethyl)benzimidazole;iridium

C22H19IrN2- — CID 59546951

IUPAC1-(2,6-dimethylphenyl)-2-phenyl-5-(trideuteriomethyl)benzimidazole;iridium
SMILES[2H]C([2H])([2H])c1ccc2c(c1)nc(-c1[c-]cccc1)n2-c1c(C)cccc1C.[Ir]
InChIInChI=1S/C22H19N2.Ir/c1-15-12-13-20-19(14-15)23-22(18-10-5-4-6-11-18)24(20)21-16(2)8-7-9-17(21)3;/h4-10,12-14H,1-3H3;/q-1;/i1D3;
InChIKeyUACGNDCEMOQGEE-NIIDSAIPSA-N
MW506.64 g/mol
LogP5.42
Rot. Bonds3

About 1-(2,6-dimethylphenyl)-2-phenyl-5-(trideuteriomethyl)benzimidazole;iridium

1-(2,6-dimethylphenyl)-2-phenyl-5-(trideuteriomethyl)benzimidazole;iridium (PubChem CID 59546951) has the molecular formula C22H19IrN2- and a molecular weight of 506.64 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-2-phenyl-5-(trideuteriomethyl)benzimidazole;iridium.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-2-phenyl-5-(trideuteriomethyl)benzimidazole;iridium
PubChem CID59546951
Molecular FormulaC22H19IrN2-
Molecular Weight506.64 g/mol
Exact Mass507.14
IUPAC Name1-(2,6-dimethylphenyl)-2-phenyl-5-(trideuteriomethyl)benzimidazole;iridium
SMILES[2H]C([2H])([2H])c1ccc2c(c1)nc(-c1[c-]cccc1)n2-c1c(C)cccc1C.[Ir]
InChIInChI=1S/C22H19N2.Ir/c1-15-12-13-20-19(14-15)23-22(18-10-5-4-6-11-18)24(20)21-16(2)8-7-9-17(21)3;/h4-10,12-14H,1-3H3;/q-1;/i1D3;
InChIKeyUACGNDCEMOQGEE-NIIDSAIPSA-N
XLogP5.42
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.64
LogP ≤ 55.42
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

7-(2,6-dimethylphenyl)-1,11-dimethyl-6-phenyl-5,7-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2,4(8),5,9-tetraene;iridium
CID 140756565
7-(2,6-dimethylphenyl)-6-phenyl-5,7-diazatetracyclo[9.3.2.02,10.04,8]hexadeca-2,4(8),5,9-tetraene;iridium
CID 140756461
2-(3H-dibenzofuran-3-id-4-yl)-4,5-bis(trideuteriomethyl)pyridine;1-(2,6-dimethylphenyl)-2-phenylbenzimidazole;iridium
CID 177076014
CID 176814788
CID 176814788
4-(2-deuteriopropan-2-yl)-2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;1-(2,6-dimethylphenyl)-2-phenylbenzimidazole;iridium
CID 177076077
1-(2,6-diphenylphenyl)-5-phenyl-2-phenylbenzimidazole;iridium;2-phenylpyridine
CID 153426888
iridium;5-methyl-2-phenyl-1-(2,4,6-trimethylphenyl)imidazole-4-carbonitrile
CID 155646358
3-chloro-5-phenyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazole;iridium
CID 155646291
1-(2,6-dimethyl-4-phenylphenyl)-2-phenylbenzimidazole;iridium;trimethyl-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-6-yl)-3-pyridinyl]germane
CID 170532029
3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-9-phenyl-7-(trideuteriomethyl)-2H-carbazol-2-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 156657451
1-(2,6-dimethyl-4-phenylphenyl)-2-[3-[4-(trideuteriomethyl)phenyl]-9H-naphtho[1,2-b][1]benzothiol-9-id-10-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 156659921
4,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;iridium
CID 140599983

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-2-phenyl-5-(trideuteriomethyl)benzimidazole;iridium?
The IUPAC name of 1-(2,6-dimethylphenyl)-2-phenyl-5-(trideuteriomethyl)benzimidazole;iridium (CID 59546951) is 1-(2,6-dimethylphenyl)-2-phenyl-5-(trideuteriomethyl)benzimidazole;iridium.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-2-phenyl-5-(trideuteriomethyl)benzimidazole;iridium?
The canonical SMILES for 1-(2,6-dimethylphenyl)-2-phenyl-5-(trideuteriomethyl)benzimidazole;iridium is [2H]C([2H])([2H])c1ccc2c(c1)nc(-c1[c-]cccc1)n2-c1c(C)cccc1C.[Ir].
What is the InChIKey of 1-(2,6-dimethylphenyl)-2-phenyl-5-(trideuteriomethyl)benzimidazole;iridium?
The InChIKey is UACGNDCEMOQGEE-NIIDSAIPSA-N. The full InChI is InChI=1S/C22H19N2.Ir/c1-15-12-13-20-19(14-15)23-22(18-10-5-4-6-11-18)24(20)21-16(2)8-7-9-17(21)3;/h4-10,12-14H,1-3H3;/q-1;/i1D3;.
What are the key properties of 1-(2,6-dimethylphenyl)-2-phenyl-5-(trideuteriomethyl)benzimidazole;iridium?
1-(2,6-dimethylphenyl)-2-phenyl-5-(trideuteriomethyl)benzimidazole;iridium has a molecular weight of 506.64 g/mol, XLogP of 5.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-2-phenyl-5-(trideuteriomethyl)benzimidazole;iridium is sourced from PubChem (CID 59546951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).