[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;8-[4-(2-deuteriopropan-2-yl)-5-(trideuteriomethyl)-2-pyridinyl]-2-fluoro-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium

C37H38FIrN3OSi-2 — CID 164712902

IUPAC[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;8-[4-(2-deuteriopropan-2-yl)-5-(trideuteriomethyl)-2-pyridinyl]-2-fluoro-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium
SMILES[2H]C(C)(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2nc(F)ccc23)cc1C([2H])(C)C.[Ir]
InChIInChI=1S/C20H16FN2O.C17H22NSi.Ir/c1-11(2)16-9-17(22-10-12(16)3)15-6-4-5-13-14-7-8-18(21)23-20(14)24-19(13)15;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h4-5,7-11H,1-3H3;6-9,11-13H,1-5H3;/q2*-1;/i3D3,11D;13D;
InChIKeyXDOXGBYROSPEBH-MCBHUYDHSA-N
MW785.06 g/mol
LogP9.63
Rot. Bonds6

About [4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;8-[4-(2-deuteriopropan-2-yl)-5-(trideuteriomethyl)-2-pyridinyl]-2-fluoro-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium

[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;8-[4-(2-deuteriopropan-2-yl)-5-(trideuteriomethyl)-2-pyridinyl]-2-fluoro-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium (PubChem CID 164712902) has the molecular formula C37H38FIrN3OSi-2 and a molecular weight of 785.06 g/mol. Its IUPAC name is [4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;8-[4-(2-deuteriopropan-2-yl)-5-(trideuteriomethyl)-2-pyridinyl]-2-fluoro-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium.

Molecular Properties

Compound Name[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;8-[4-(2-deuteriopropan-2-yl)-5-(trideuteriomethyl)-2-pyridinyl]-2-fluoro-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium
PubChem CID164712902
Molecular FormulaC37H38FIrN3OSi-2
Molecular Weight785.06 g/mol
Exact Mass785.27
IUPAC Name[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;8-[4-(2-deuteriopropan-2-yl)-5-(trideuteriomethyl)-2-pyridinyl]-2-fluoro-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium
SMILES[2H]C(C)(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2nc(F)ccc23)cc1C([2H])(C)C.[Ir]
InChIInChI=1S/C20H16FN2O.C17H22NSi.Ir/c1-11(2)16-9-17(22-10-12(16)3)15-6-4-5-13-14-7-8-18(21)23-20(14)24-19(13)15;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h4-5,7-11H,1-3H3;6-9,11-13H,1-5H3;/q2*-1;/i3D3,11D;13D;
InChIKeyXDOXGBYROSPEBH-MCBHUYDHSA-N
XLogP9.63
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.06
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;8-[1-[2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-2-fluoro-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium
CID 176644006
[4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;2-fluoro-8-[4-(2,4,6-trimethylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium
CID 164711832
8-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(iridium);bis(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine);2-methyl-8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridine
CID 159564685
CID 176623969
CID 176623969
[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;3-fluoro-8-[4-(2,4,6-trimethylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium
CID 164712518
4-tert-butyl-2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 164711932
[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;5-fluoro-2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-4-(2,4,6-trimethylphenyl)pyridine;iridium
CID 164712927
2-fluoro-8-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]germane
CID 164713006
bis(4-(3-deuteriopentan-3-yl)-2-phenylpyridine);bis(4-(3-deuteriopentan-3-yl)-2-phenyl-5-(trideuteriomethyl)pyridine);bis(8-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-5-(trideuteriomethyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide);tetrakis(iridium);bis(2-methyl-8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide)
CID 161266784
8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-fluoro-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(4-phenyl-6-phenyl-3-pyridinyl)germane
CID 164712519
4-(2-deuteriopropan-2-yl)-2-(2,3-dimethyl-8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)-5-(trideuteriomethyl)pyridine;iridium;2-phenylpyridine
CID 168829917
[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2,3,5-trideuterio-4-(2-deuteriopropan-2-yl)-6-(3H-naphtho[2,3-b][1]benzofuran-3-id-4-yl)pyridine
CID 176623972

Frequently Asked Questions

What is the IUPAC name of [4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;8-[4-(2-deuteriopropan-2-yl)-5-(trideuteriomethyl)-2-pyridinyl]-2-fluoro-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium?
The IUPAC name of [4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;8-[4-(2-deuteriopropan-2-yl)-5-(trideuteriomethyl)-2-pyridinyl]-2-fluoro-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium (CID 164712902) is [4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;8-[4-(2-deuteriopropan-2-yl)-5-(trideuteriomethyl)-2-pyridinyl]-2-fluoro-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium.
What is the SMILES notation for [4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;8-[4-(2-deuteriopropan-2-yl)-5-(trideuteriomethyl)-2-pyridinyl]-2-fluoro-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium?
The canonical SMILES for [4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;8-[4-(2-deuteriopropan-2-yl)-5-(trideuteriomethyl)-2-pyridinyl]-2-fluoro-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium is [2H]C(C)(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2nc(F)ccc23)cc1C([2H])(C)C.[Ir].
What is the InChIKey of [4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;8-[4-(2-deuteriopropan-2-yl)-5-(trideuteriomethyl)-2-pyridinyl]-2-fluoro-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium?
The InChIKey is XDOXGBYROSPEBH-MCBHUYDHSA-N. The full InChI is InChI=1S/C20H16FN2O.C17H22NSi.Ir/c1-11(2)16-9-17(22-10-12(16)3)15-6-4-5-13-14-7-8-18(21)23-20(14)24-19(13)15;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h4-5,7-11H,1-3H3;6-9,11-13H,1-5H3;/q2*-1;/i3D3,11D;13D;.
What are the key properties of [4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;8-[4-(2-deuteriopropan-2-yl)-5-(trideuteriomethyl)-2-pyridinyl]-2-fluoro-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium?
[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;8-[4-(2-deuteriopropan-2-yl)-5-(trideuteriomethyl)-2-pyridinyl]-2-fluoro-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium has a molecular weight of 785.06 g/mol, XLogP of 9.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;8-[4-(2-deuteriopropan-2-yl)-5-(trideuteriomethyl)-2-pyridinyl]-2-fluoro-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium is sourced from PubChem (CID 164712902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).