[4-(1,1-dideuterio-2-methylpropyl)-6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;4-propan-2-yl-2-[6-[4-(trideuteriomethyl)phenyl]-3H-dibenzothiophen-3-id-4-yl]pyridine

C51H50IrN2SSi-2 — CID 166578819

IUPAC[4-(1,1-dideuterio-2-methylpropyl)-6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;4-propan-2-yl-2-[6-[4-(trideuteriomethyl)phenyl]-3H-dibenzothiophen-3-id-4-yl]pyridine
SMILES[2H]C([2H])([2H])c1ccc(-c2cccc3c2sc2c(-c4cc(C(C)C)ccn4)[c-]ccc23)cc1.[2H]C([2H])(c1cc(-c2[c-]ccc(-c3ccccc3)c2)ncc1[Si](C)(C)C)C(C)C.[Ir]
InChIInChI=1S/C27H22NS.C24H28NSi.Ir/c1-17(2)20-14-15-28-25(16-20)24-9-5-8-23-22-7-4-6-21(26(22)29-27(23)24)19-12-10-18(3)11-13-19;1-18(2)14-22-16-23(25-17-24(22)26(3,4)5)21-13-9-12-20(15-21)19-10-7-6-8-11-19;/h4-8,10-17H,1-3H3;6-12,15-18H,14H2,1-5H3;/q2*-1;/i3D3;14D2;
InChIKeyITWCWGSXIFMYGA-BBARHYOBSA-N
MW948.38 g/mol
LogP13.97
Rot. Bonds9

About [4-(1,1-dideuterio-2-methylpropyl)-6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;4-propan-2-yl-2-[6-[4-(trideuteriomethyl)phenyl]-3H-dibenzothiophen-3-id-4-yl]pyridine

[4-(1,1-dideuterio-2-methylpropyl)-6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;4-propan-2-yl-2-[6-[4-(trideuteriomethyl)phenyl]-3H-dibenzothiophen-3-id-4-yl]pyridine (PubChem CID 166578819) has the molecular formula C51H50IrN2SSi-2 and a molecular weight of 948.38 g/mol. Its IUPAC name is [4-(1,1-dideuterio-2-methylpropyl)-6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;4-propan-2-yl-2-[6-[4-(trideuteriomethyl)phenyl]-3H-dibenzothiophen-3-id-4-yl]pyridine.

Molecular Properties

Compound Name[4-(1,1-dideuterio-2-methylpropyl)-6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;4-propan-2-yl-2-[6-[4-(trideuteriomethyl)phenyl]-3H-dibenzothiophen-3-id-4-yl]pyridine
PubChem CID166578819
Molecular FormulaC51H50IrN2SSi-2
Molecular Weight948.38 g/mol
Exact Mass948.34
IUPAC Name[4-(1,1-dideuterio-2-methylpropyl)-6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;4-propan-2-yl-2-[6-[4-(trideuteriomethyl)phenyl]-3H-dibenzothiophen-3-id-4-yl]pyridine
SMILES[2H]C([2H])([2H])c1ccc(-c2cccc3c2sc2c(-c4cc(C(C)C)ccn4)[c-]ccc23)cc1.[2H]C([2H])(c1cc(-c2[c-]ccc(-c3ccccc3)c2)ncc1[Si](C)(C)C)C(C)C.[Ir]
InChIInChI=1S/C27H22NS.C24H28NSi.Ir/c1-17(2)20-14-15-28-25(16-20)24-9-5-8-23-22-7-4-6-21(26(22)29-27(23)24)19-12-10-18(3)11-13-19;1-18(2)14-22-16-23(25-17-24(22)26(3,4)5)21-13-9-12-20(15-21)19-10-7-6-8-11-19;/h4-8,10-17H,1-3H3;6-12,15-18H,14H2,1-5H3;/q2*-1;/i3D3;14D2;
InChIKeyITWCWGSXIFMYGA-BBARHYOBSA-N
XLogP13.97
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500948.38
LogP ≤ 513.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;[4-[6-[4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]-7H-dibenzothiophen-7-id-3-yl]phenyl]-trimethylgermane;iridium
CID 166574833
[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-4-(trideuteriomethyl)pyridine
CID 166576810
iridium;4-pentan-3-yl-2-(9-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 166577742
4-(2-deuteriopropan-2-yl)-2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]silane
CID 169039044
iridium;3-(6-phenyl-3H-dibenzothiophen-3-id-4-yl)isoquinoline;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
CID 166577465
[4-(2-deuteriopropan-2-yl)-6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(6-phenyl-7-propan-2-yl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium
CID 166574909
4-(2-deuteriopropan-2-yl)-2-[7-(3-methylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
CID 165171233
4-(2-deuteriopropan-2-yl)-2-(9-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium
CID 169038556
4-(cyclohexylmethyl)-2-(6-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
CID 166574339
iridium;2-(7-phenyl-3H-dibenzofuran-3-id-2-yl)-4-propan-2-ylpyridine;trimethyl-[4-(2-methylpropyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
CID 166576697
[4-(1,1-dideuterio-2-methylpropyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;2-(7-methyl-3H-dibenzothiophen-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 156660815
[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;8-[4-(1,1-dideuterio-2-methylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium
CID 155612758

Frequently Asked Questions

What is the IUPAC name of [4-(1,1-dideuterio-2-methylpropyl)-6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;4-propan-2-yl-2-[6-[4-(trideuteriomethyl)phenyl]-3H-dibenzothiophen-3-id-4-yl]pyridine?
The IUPAC name of [4-(1,1-dideuterio-2-methylpropyl)-6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;4-propan-2-yl-2-[6-[4-(trideuteriomethyl)phenyl]-3H-dibenzothiophen-3-id-4-yl]pyridine (CID 166578819) is [4-(1,1-dideuterio-2-methylpropyl)-6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;4-propan-2-yl-2-[6-[4-(trideuteriomethyl)phenyl]-3H-dibenzothiophen-3-id-4-yl]pyridine.
What is the SMILES notation for [4-(1,1-dideuterio-2-methylpropyl)-6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;4-propan-2-yl-2-[6-[4-(trideuteriomethyl)phenyl]-3H-dibenzothiophen-3-id-4-yl]pyridine?
The canonical SMILES for [4-(1,1-dideuterio-2-methylpropyl)-6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;4-propan-2-yl-2-[6-[4-(trideuteriomethyl)phenyl]-3H-dibenzothiophen-3-id-4-yl]pyridine is [2H]C([2H])([2H])c1ccc(-c2cccc3c2sc2c(-c4cc(C(C)C)ccn4)[c-]ccc23)cc1.[2H]C([2H])(c1cc(-c2[c-]ccc(-c3ccccc3)c2)ncc1[Si](C)(C)C)C(C)C.[Ir].
What is the InChIKey of [4-(1,1-dideuterio-2-methylpropyl)-6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;4-propan-2-yl-2-[6-[4-(trideuteriomethyl)phenyl]-3H-dibenzothiophen-3-id-4-yl]pyridine?
The InChIKey is ITWCWGSXIFMYGA-BBARHYOBSA-N. The full InChI is InChI=1S/C27H22NS.C24H28NSi.Ir/c1-17(2)20-14-15-28-25(16-20)24-9-5-8-23-22-7-4-6-21(26(22)29-27(23)24)19-12-10-18(3)11-13-19;1-18(2)14-22-16-23(25-17-24(22)26(3,4)5)21-13-9-12-20(15-21)19-10-7-6-8-11-19;/h4-8,10-17H,1-3H3;6-12,15-18H,14H2,1-5H3;/q2*-1;/i3D3;14D2;.
What are the key properties of [4-(1,1-dideuterio-2-methylpropyl)-6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;4-propan-2-yl-2-[6-[4-(trideuteriomethyl)phenyl]-3H-dibenzothiophen-3-id-4-yl]pyridine?
[4-(1,1-dideuterio-2-methylpropyl)-6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;4-propan-2-yl-2-[6-[4-(trideuteriomethyl)phenyl]-3H-dibenzothiophen-3-id-4-yl]pyridine has a molecular weight of 948.38 g/mol, XLogP of 13.97, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1-dideuterio-2-methylpropyl)-6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;4-propan-2-yl-2-[6-[4-(trideuteriomethyl)phenyl]-3H-dibenzothiophen-3-id-4-yl]pyridine is sourced from PubChem (CID 166578819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).