4-tert-butyl-2-(6-fluoro-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-(trideuteriomethyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane

C37H37FIrN2SSi-2 — CID 164712458

IUPAC4-tert-butyl-2-(6-fluoro-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-(trideuteriomethyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
SMILESCC(C)(C)c1ccnc(-c2[c-]ccc3c2sc2c(F)cccc23)c1.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])[2H])c([Si](C)(C)C)cn2)cc1.[Ir]
InChIInChI=1S/C21H17FNS.C16H20NSi.Ir/c1-21(2,3)13-10-11-23-18(12-13)16-8-4-6-14-15-7-5-9-17(22)20(15)24-19(14)16;1-12-6-8-14(9-7-12)15-10-13(2)16(11-17-15)18(3,4)5;/h4-7,9-12H,1-3H3;6-8,10-11H,1-5H3;/q2*-1;/i;1D3,2D3;
InChIKeyUDSNGTQKBQQLIM-RUHQGNAASA-N
MW787.12 g/mol
LogP10.06
Rot. Bonds5

About 4-tert-butyl-2-(6-fluoro-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-(trideuteriomethyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane

4-tert-butyl-2-(6-fluoro-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-(trideuteriomethyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane (PubChem CID 164712458) has the molecular formula C37H37FIrN2SSi-2 and a molecular weight of 787.12 g/mol. Its IUPAC name is 4-tert-butyl-2-(6-fluoro-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-(trideuteriomethyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane.

Molecular Properties

Compound Name4-tert-butyl-2-(6-fluoro-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-(trideuteriomethyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
PubChem CID164712458
Molecular FormulaC37H37FIrN2SSi-2
Molecular Weight787.12 g/mol
Exact Mass787.24
IUPAC Name4-tert-butyl-2-(6-fluoro-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-(trideuteriomethyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
SMILESCC(C)(C)c1ccnc(-c2[c-]ccc3c2sc2c(F)cccc23)c1.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])[2H])c([Si](C)(C)C)cn2)cc1.[Ir]
InChIInChI=1S/C21H17FNS.C16H20NSi.Ir/c1-21(2,3)13-10-11-23-18(12-13)16-8-4-6-14-15-7-5-9-17(22)20(15)24-19(14)16;1-12-6-8-14(9-7-12)15-10-13(2)16(11-17-15)18(3,4)5;/h4-7,9-12H,1-3H3;6-8,10-11H,1-5H3;/q2*-1;/i;1D3,2D3;
InChIKeyUDSNGTQKBQQLIM-RUHQGNAASA-N
XLogP10.06
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.12
LogP ≤ 510.06
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

8-(4-tert-butyl-2-pyridinyl)-3-fluoro-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[4-(trideuteriomethyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
CID 164711947
4-tert-butyl-2-(1-fluoro-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-[4-(trideuteriomethyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
CID 164711779
4-tert-butyl-2-(1,7-difluoro-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-[4-(trideuteriomethyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
CID 164712072
[4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;8-[5-fluoro-4-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium
CID 164712825
3-fluoro-8-(4-propan-2-yl-2-pyridinyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[4-(trideuteriomethyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
CID 164711689
[4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine
CID 169039054
4-[deuterio(difluoro)methyl]-2-(6-methyl-8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
CID 165171395
iridium;1-[4-methyl-2,6-di(propan-2-yl)phenyl]-2-[7-(3-phenylphenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;trimethyl-[4-(trideuteriomethyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
CID 156660902
4-[cyclopentyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;[4-[cyclopentyl(dideuterio)methyl]-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium
CID 166574501
8-(4-tert-butyl-5-fluoro-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;[4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;iridium
CID 164712254
2-(3H-dibenzofuran-3-id-4-yl)-4-(2-phenylpropan-2-yl)pyridine;iridium;trimethyl-[6-(4-methylbenzene-6-id-1-yl)-4-phenyl-3-pyridinyl]silane
CID 162710240
4-tert-butyl-2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine
CID 168843071

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(6-fluoro-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-(trideuteriomethyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane?
The IUPAC name of 4-tert-butyl-2-(6-fluoro-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-(trideuteriomethyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane (CID 164712458) is 4-tert-butyl-2-(6-fluoro-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-(trideuteriomethyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane.
What is the SMILES notation for 4-tert-butyl-2-(6-fluoro-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-(trideuteriomethyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane?
The canonical SMILES for 4-tert-butyl-2-(6-fluoro-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-(trideuteriomethyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane is CC(C)(C)c1ccnc(-c2[c-]ccc3c2sc2c(F)cccc23)c1.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])[2H])c([Si](C)(C)C)cn2)cc1.[Ir].
What is the InChIKey of 4-tert-butyl-2-(6-fluoro-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-(trideuteriomethyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane?
The InChIKey is UDSNGTQKBQQLIM-RUHQGNAASA-N. The full InChI is InChI=1S/C21H17FNS.C16H20NSi.Ir/c1-21(2,3)13-10-11-23-18(12-13)16-8-4-6-14-15-7-5-9-17(22)20(15)24-19(14)16;1-12-6-8-14(9-7-12)15-10-13(2)16(11-17-15)18(3,4)5;/h4-7,9-12H,1-3H3;6-8,10-11H,1-5H3;/q2*-1;/i;1D3,2D3;.
What are the key properties of 4-tert-butyl-2-(6-fluoro-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-(trideuteriomethyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane?
4-tert-butyl-2-(6-fluoro-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-(trideuteriomethyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane has a molecular weight of 787.12 g/mol, XLogP of 10.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(6-fluoro-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-(trideuteriomethyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane is sourced from PubChem (CID 164712458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).