6-[4-[2,6-dideuterio-4-(2,2-dimethylpropyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine

C42H35IrN3O-2 — CID 169301666

IUPAC6-[4-[2,6-dideuterio-4-(2,2-dimethylpropyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
SMILES[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[2H]c1cc(CC(C)(C)C)cc([2H])c1-c1cc(-c2[c-]ccc3c2oc2cc(C#N)ccc23)ncc1C([2H])([2H])[2H].[Ir]
InChIInChI=1S/C30H25N2O.C12H10N.Ir/c1-19-18-32-27(15-26(19)22-11-8-20(9-12-22)16-30(2,3)4)25-7-5-6-24-23-13-10-21(17-31)14-28(23)33-29(24)25;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h5-6,8-15,18H,16H2,1-4H3;2-5,7-9H,1H3;/q2*-1;/i1D3,11D,12D;1D3;
InChIKeyOBWHBLLVQUYUQC-WOXQASMQSA-N
MW798.03 g/mol
LogP10.74
Rot. Bonds6

About 6-[4-[2,6-dideuterio-4-(2,2-dimethylpropyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine

6-[4-[2,6-dideuterio-4-(2,2-dimethylpropyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine (PubChem CID 169301666) has the molecular formula C42H35IrN3O-2 and a molecular weight of 798.03 g/mol. Its IUPAC name is 6-[4-[2,6-dideuterio-4-(2,2-dimethylpropyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine.

Molecular Properties

Compound Name6-[4-[2,6-dideuterio-4-(2,2-dimethylpropyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
PubChem CID169301666
Molecular FormulaC42H35IrN3O-2
Molecular Weight798.03 g/mol
Exact Mass798.29
IUPAC Name6-[4-[2,6-dideuterio-4-(2,2-dimethylpropyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
SMILES[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[2H]c1cc(CC(C)(C)C)cc([2H])c1-c1cc(-c2[c-]ccc3c2oc2cc(C#N)ccc23)ncc1C([2H])([2H])[2H].[Ir]
InChIInChI=1S/C30H25N2O.C12H10N.Ir/c1-19-18-32-27(15-26(19)22-11-8-20(9-12-22)16-30(2,3)4)25-7-5-6-24-23-13-10-21(17-31)14-28(23)33-29(24)25;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h5-6,8-15,18H,16H2,1-4H3;2-5,7-9H,1H3;/q2*-1;/i1D3,11D,12D;1D3;
InChIKeyOBWHBLLVQUYUQC-WOXQASMQSA-N
XLogP10.74
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.03
LogP ≤ 510.74
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

6-[4-[2,6-dideuterio-4-(2,2-dimethylpropyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;2-phenylpyridine
CID 169301575
6-[4-[2-deuterio-4-(2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-3-phenyl-7H-dibenzofuran-7-ide-4-carbonitrile;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium
CID 169301606
6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+)
CID 170931194
6-[4-[2-deuterio-4-(4-deuterio-1,1-dimethylgerminan-4-yl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 176802804
2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile
CID 169300813
CID 162452740
CID 162452740
4-[8,8,9,9,10,10-hexamethyl-4-(trideuteriomethyl)-5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
CID 171731144
6-[4-[2-deuterio-4-(2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-3-phenyl-7H-dibenzofuran-7-ide-4-carbonitrile;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium
CID 169301656
CID 157362002
CID 157362002
4-tert-butyl-2-phenylpyridine;6-[4-[4-(3-deuterio-6-silaspiro[5.5]undecan-3-yl)-2,6-di(propan-2-yl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium
CID 176802701
2-(3H-dibenzofuran-3-id-4-yl)-4-phenyl-5-(trideuteriomethyl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 156621854
2,6-dideuterio-4-[2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]-3,5-bis(trifluoromethyl)benzonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
CID 169052675

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2,6-dideuterio-4-(2,2-dimethylpropyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine?
The IUPAC name of 6-[4-[2,6-dideuterio-4-(2,2-dimethylpropyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine (CID 169301666) is 6-[4-[2,6-dideuterio-4-(2,2-dimethylpropyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine.
What is the SMILES notation for 6-[4-[2,6-dideuterio-4-(2,2-dimethylpropyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine?
The canonical SMILES for 6-[4-[2,6-dideuterio-4-(2,2-dimethylpropyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine is [2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[2H]c1cc(CC(C)(C)C)cc([2H])c1-c1cc(-c2[c-]ccc3c2oc2cc(C#N)ccc23)ncc1C([2H])([2H])[2H].[Ir].
What is the InChIKey of 6-[4-[2,6-dideuterio-4-(2,2-dimethylpropyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine?
The InChIKey is OBWHBLLVQUYUQC-WOXQASMQSA-N. The full InChI is InChI=1S/C30H25N2O.C12H10N.Ir/c1-19-18-32-27(15-26(19)22-11-8-20(9-12-22)16-30(2,3)4)25-7-5-6-24-23-13-10-21(17-31)14-28(23)33-29(24)25;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h5-6,8-15,18H,16H2,1-4H3;2-5,7-9H,1H3;/q2*-1;/i1D3,11D,12D;1D3;.
What are the key properties of 6-[4-[2,6-dideuterio-4-(2,2-dimethylpropyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine?
6-[4-[2,6-dideuterio-4-(2,2-dimethylpropyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine has a molecular weight of 798.03 g/mol, XLogP of 10.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2,6-dideuterio-4-(2,2-dimethylpropyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine is sourced from PubChem (CID 169301666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).