2-(3H-dibenzofuran-3-id-4-yl)-4,5-bis(trideuteriomethyl)pyridine;1-(2,6-dimethylphenyl)-2-phenylbenzimidazole;iridium

C40H31IrN3O-2 — CID 177076014

IUPAC2-(3H-dibenzofuran-3-id-4-yl)-4,5-bis(trideuteriomethyl)pyridine;1-(2,6-dimethylphenyl)-2-phenylbenzimidazole;iridium
SMILESCc1cccc(C)c1-n1c(-c2[c-]cccc2)nc2ccccc21.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2ccccc23)cc1C([2H])([2H])[2H].[Ir]
InChIInChI=1S/C21H17N2.C19H14NO.Ir/c1-15-9-8-10-16(2)20(15)23-19-14-7-6-13-18(19)22-21(23)17-11-4-3-5-12-17;1-12-10-17(20-11-13(12)2)16-8-5-7-15-14-6-3-4-9-18(14)21-19(15)16;/h3-11,13-14H,1-2H3;3-7,9-11H,1-2H3;/q2*-1;/i;1D3,2D3;
InChIKeyICBKTTVQGADFAR-RUHQGNAASA-N
MW767.96 g/mol
LogP10.17
Rot. Bonds5

About 2-(3H-dibenzofuran-3-id-4-yl)-4,5-bis(trideuteriomethyl)pyridine;1-(2,6-dimethylphenyl)-2-phenylbenzimidazole;iridium

2-(3H-dibenzofuran-3-id-4-yl)-4,5-bis(trideuteriomethyl)pyridine;1-(2,6-dimethylphenyl)-2-phenylbenzimidazole;iridium (PubChem CID 177076014) has the molecular formula C40H31IrN3O-2 and a molecular weight of 767.96 g/mol. Its IUPAC name is 2-(3H-dibenzofuran-3-id-4-yl)-4,5-bis(trideuteriomethyl)pyridine;1-(2,6-dimethylphenyl)-2-phenylbenzimidazole;iridium.

Molecular Properties

Compound Name2-(3H-dibenzofuran-3-id-4-yl)-4,5-bis(trideuteriomethyl)pyridine;1-(2,6-dimethylphenyl)-2-phenylbenzimidazole;iridium
PubChem CID177076014
Molecular FormulaC40H31IrN3O-2
Molecular Weight767.96 g/mol
Exact Mass768.25
IUPAC Name2-(3H-dibenzofuran-3-id-4-yl)-4,5-bis(trideuteriomethyl)pyridine;1-(2,6-dimethylphenyl)-2-phenylbenzimidazole;iridium
SMILESCc1cccc(C)c1-n1c(-c2[c-]cccc2)nc2ccccc21.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2ccccc23)cc1C([2H])([2H])[2H].[Ir]
InChIInChI=1S/C21H17N2.C19H14NO.Ir/c1-15-9-8-10-16(2)20(15)23-19-14-7-6-13-18(19)22-21(23)17-11-4-3-5-12-17;1-12-10-17(20-11-13(12)2)16-8-5-7-15-14-6-3-4-9-18(14)21-19(15)16;/h3-11,13-14H,1-2H3;3-7,9-11H,1-2H3;/q2*-1;/i;1D3,2D3;
InChIKeyICBKTTVQGADFAR-RUHQGNAASA-N
XLogP10.17
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.96
LogP ≤ 510.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tris(2-(3H-dibenzofuran-3-id-4-yl)-4,5-dimethylpyridine);bis(2-(3H-dibenzofuran-3-id-4-yl)pyridine);1-(2,6-dimethylphenyl)-2-phenylbenzimidazole;pentakis(iridium);tetrakis(2-phenyl-1-pyridin-4-ylbenzimidazole)
CID 158457746
2-(3H-dibenzofuran-3-id-4-yl)-4,5-bis(trideuteriomethyl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]benzimidazole;iridium
CID 177076015
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
2-(3H-dibenzofuran-3-id-4-yl)-1-(2,6-dimethylphenyl)benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 156657608
1-[2,6-di(propan-2-yl)phenyl]-2-(7-propan-2-yl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine
CID 176784473
1-[2,6-di(propan-2-yl)phenyl]-2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine
CID 176784485
bis(2-(3H-dibenzofuran-3-id-4-yl)-4,5-dimethylpyridine);bis(2-(3H-dibenzofuran-3-id-4-yl)pyridine);tetrakis(iridium);tetrakis(1-methyl-2-phenylbenzimidazole)
CID 161388661
CID 176814972
CID 176814972
CID 176814998
CID 176814998
2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
CID 156660716
1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;2-(3H-dibenzofuran-3-id-4-yl)-5-(4-fluorophenyl)pyridine;iridium
CID 166564111
1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;[4-[2-(3H-dibenzofuran-3-id-4-yl)-4-pyridinyl]phenyl]-trimethylsilane;iridium
CID 166563836

Frequently Asked Questions

What is the IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-4,5-bis(trideuteriomethyl)pyridine;1-(2,6-dimethylphenyl)-2-phenylbenzimidazole;iridium?
The IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-4,5-bis(trideuteriomethyl)pyridine;1-(2,6-dimethylphenyl)-2-phenylbenzimidazole;iridium (CID 177076014) is 2-(3H-dibenzofuran-3-id-4-yl)-4,5-bis(trideuteriomethyl)pyridine;1-(2,6-dimethylphenyl)-2-phenylbenzimidazole;iridium.
What is the SMILES notation for 2-(3H-dibenzofuran-3-id-4-yl)-4,5-bis(trideuteriomethyl)pyridine;1-(2,6-dimethylphenyl)-2-phenylbenzimidazole;iridium?
The canonical SMILES for 2-(3H-dibenzofuran-3-id-4-yl)-4,5-bis(trideuteriomethyl)pyridine;1-(2,6-dimethylphenyl)-2-phenylbenzimidazole;iridium is Cc1cccc(C)c1-n1c(-c2[c-]cccc2)nc2ccccc21.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2ccccc23)cc1C([2H])([2H])[2H].[Ir].
What is the InChIKey of 2-(3H-dibenzofuran-3-id-4-yl)-4,5-bis(trideuteriomethyl)pyridine;1-(2,6-dimethylphenyl)-2-phenylbenzimidazole;iridium?
The InChIKey is ICBKTTVQGADFAR-RUHQGNAASA-N. The full InChI is InChI=1S/C21H17N2.C19H14NO.Ir/c1-15-9-8-10-16(2)20(15)23-19-14-7-6-13-18(19)22-21(23)17-11-4-3-5-12-17;1-12-10-17(20-11-13(12)2)16-8-5-7-15-14-6-3-4-9-18(14)21-19(15)16;/h3-11,13-14H,1-2H3;3-7,9-11H,1-2H3;/q2*-1;/i;1D3,2D3;.
What are the key properties of 2-(3H-dibenzofuran-3-id-4-yl)-4,5-bis(trideuteriomethyl)pyridine;1-(2,6-dimethylphenyl)-2-phenylbenzimidazole;iridium?
2-(3H-dibenzofuran-3-id-4-yl)-4,5-bis(trideuteriomethyl)pyridine;1-(2,6-dimethylphenyl)-2-phenylbenzimidazole;iridium has a molecular weight of 767.96 g/mol, XLogP of 10.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-dibenzofuran-3-id-4-yl)-4,5-bis(trideuteriomethyl)pyridine;1-(2,6-dimethylphenyl)-2-phenylbenzimidazole;iridium is sourced from PubChem (CID 177076014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).