4-(1-deuterio-1-phenylethyl)-2-phenylpyridine;iridium;trimethyl-[6-[1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]-3-pyridinyl]silane

C40H36IrN2SSi-2 — CID 177279344

IUPAC4-(1-deuterio-1-phenylethyl)-2-phenylpyridine;iridium;trimethyl-[6-[1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]-3-pyridinyl]silane
SMILES[2H]C(C)(c1ccccc1)c1ccnc(-c2[c-]cccc2)c1.[2H]C([2H])([2H])c1c[c-]c(-c2ccc([Si](C)(C)C)cn2)c2sc3ccccc3c12.[Ir]
InChIInChI=1S/C21H20NSSi.C19H16N.Ir/c1-14-9-11-16(18-12-10-15(13-22-18)24(2,3)4)21-20(14)17-7-5-6-8-19(17)23-21;1-15(16-8-4-2-5-9-16)18-12-13-20-19(14-18)17-10-6-3-7-11-17;/h5-10,12-13H,1-4H3;2-10,12-15H,1H3;/q2*-1;/i1D3;15D;
InChIKeyPOZVKQNANWFHHX-RXHWZEEGSA-N
MW801.14 g/mol
LogP10.47
Rot. Bonds6

About 4-(1-deuterio-1-phenylethyl)-2-phenylpyridine;iridium;trimethyl-[6-[1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]-3-pyridinyl]silane

4-(1-deuterio-1-phenylethyl)-2-phenylpyridine;iridium;trimethyl-[6-[1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]-3-pyridinyl]silane (PubChem CID 177279344) has the molecular formula C40H36IrN2SSi-2 and a molecular weight of 801.14 g/mol. Its IUPAC name is 4-(1-deuterio-1-phenylethyl)-2-phenylpyridine;iridium;trimethyl-[6-[1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]-3-pyridinyl]silane.

Molecular Properties

Compound Name4-(1-deuterio-1-phenylethyl)-2-phenylpyridine;iridium;trimethyl-[6-[1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]-3-pyridinyl]silane
PubChem CID177279344
Molecular FormulaC40H36IrN2SSi-2
Molecular Weight801.14 g/mol
Exact Mass801.23
IUPAC Name4-(1-deuterio-1-phenylethyl)-2-phenylpyridine;iridium;trimethyl-[6-[1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]-3-pyridinyl]silane
SMILES[2H]C(C)(c1ccccc1)c1ccnc(-c2[c-]cccc2)c1.[2H]C([2H])([2H])c1c[c-]c(-c2ccc([Si](C)(C)C)cn2)c2sc3ccccc3c12.[Ir]
InChIInChI=1S/C21H20NSSi.C19H16N.Ir/c1-14-9-11-16(18-12-10-15(13-22-18)24(2,3)4)21-20(14)17-7-5-6-8-19(17)23-21;1-15(16-8-4-2-5-9-16)18-12-13-20-19(14-18)17-10-6-3-7-11-17;/h5-10,12-13H,1-4H3;2-10,12-15H,1H3;/q2*-1;/i1D3;15D;
InChIKeyPOZVKQNANWFHHX-RXHWZEEGSA-N
XLogP10.47
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.14
LogP ≤ 510.47
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

iridium;2-phenyl-4-(2-phenylpropan-2-yl)pyridine;trimethyl-[6-(1-methyl-3H-dibenzothiophen-3-id-4-yl)-3-pyridinyl]silane
CID 162708543
iridium;2-phenyl-4-propan-2-ylpyridine;trimethyl-(4-pyridin-2-yl-3H-dibenzothiophen-3-id-1-yl)silane
CID 155608304
CID 169291881
CID 169291881
2-(1-fluoro-3H-dibenzothiophen-3-id-4-yl)-4-(2,4,6-trimethylphenyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 164712811
CID 176873939
CID 176873939
4-benzyl-2-(7,9-dimethyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-[6-[1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]-3-pyridinyl]silane
CID 162708050
2-[6-(4-fluorophenyl)-1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]-4-(2-methylpropyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 169039409
iridium;2-phenyl-4-(1-phenylethyl)pyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 162709837
[4-[4-[dideuterio-(3,5-dimethylphenyl)methyl]-2-pyridinyl]-3H-dibenzothiophen-3-id-1-yl]-trimethylsilane;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 165171510
iridium;2-[7-(1-phenylethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;trimethyl-[6-(1-methyl-3H-dibenzothiophen-3-id-4-yl)-3-pyridinyl]silane
CID 162708304
CID 165171404
CID 165171404
iridium;2-phenyl-5-(trideuteriomethyl)pyridine;trimethyl-[4-(5-propan-2-yl-2-pyridinyl)-3H-dibenzothiophen-3-id-1-yl]silane
CID 155608933

Frequently Asked Questions

What is the IUPAC name of 4-(1-deuterio-1-phenylethyl)-2-phenylpyridine;iridium;trimethyl-[6-[1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]-3-pyridinyl]silane?
The IUPAC name of 4-(1-deuterio-1-phenylethyl)-2-phenylpyridine;iridium;trimethyl-[6-[1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]-3-pyridinyl]silane (CID 177279344) is 4-(1-deuterio-1-phenylethyl)-2-phenylpyridine;iridium;trimethyl-[6-[1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]-3-pyridinyl]silane.
What is the SMILES notation for 4-(1-deuterio-1-phenylethyl)-2-phenylpyridine;iridium;trimethyl-[6-[1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]-3-pyridinyl]silane?
The canonical SMILES for 4-(1-deuterio-1-phenylethyl)-2-phenylpyridine;iridium;trimethyl-[6-[1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]-3-pyridinyl]silane is [2H]C(C)(c1ccccc1)c1ccnc(-c2[c-]cccc2)c1.[2H]C([2H])([2H])c1c[c-]c(-c2ccc([Si](C)(C)C)cn2)c2sc3ccccc3c12.[Ir].
What is the InChIKey of 4-(1-deuterio-1-phenylethyl)-2-phenylpyridine;iridium;trimethyl-[6-[1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]-3-pyridinyl]silane?
The InChIKey is POZVKQNANWFHHX-RXHWZEEGSA-N. The full InChI is InChI=1S/C21H20NSSi.C19H16N.Ir/c1-14-9-11-16(18-12-10-15(13-22-18)24(2,3)4)21-20(14)17-7-5-6-8-19(17)23-21;1-15(16-8-4-2-5-9-16)18-12-13-20-19(14-18)17-10-6-3-7-11-17;/h5-10,12-13H,1-4H3;2-10,12-15H,1H3;/q2*-1;/i1D3;15D;.
What are the key properties of 4-(1-deuterio-1-phenylethyl)-2-phenylpyridine;iridium;trimethyl-[6-[1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]-3-pyridinyl]silane?
4-(1-deuterio-1-phenylethyl)-2-phenylpyridine;iridium;trimethyl-[6-[1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]-3-pyridinyl]silane has a molecular weight of 801.14 g/mol, XLogP of 10.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-deuterio-1-phenylethyl)-2-phenylpyridine;iridium;trimethyl-[6-[1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]-3-pyridinyl]silane is sourced from PubChem (CID 177279344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).