4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane

C43H42IrN2SSi-2 — CID 166576152

IUPAC4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
SMILESC[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2sc2cc(-c4ccccc4)ccc23)cc1C([2H])([2H])C(C)(C)C.[Ir]
InChIInChI=1S/C29H26NS.C14H16NSi.Ir/c1-19-18-30-26(15-22(19)17-29(2,3)4)25-12-8-11-24-23-14-13-21(16-27(23)31-28(24)25)20-9-6-5-7-10-20;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h5-11,13-16,18H,17H2,1-4H3;4-7,9-11H,1-3H3;/q2*-1;/i1D3,17D2;;
InChIKeyITZUCQIAKFTSQF-SWTWTNFSSA-N
MW844.22 g/mol
LogP11.57
Rot. Bonds6

About 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane

4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (PubChem CID 166576152) has the molecular formula C43H42IrN2SSi-2 and a molecular weight of 844.22 g/mol. Its IUPAC name is 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.

Molecular Properties

Compound Name4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
PubChem CID166576152
Molecular FormulaC43H42IrN2SSi-2
Molecular Weight844.22 g/mol
Exact Mass844.28
IUPAC Name4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
SMILESC[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2sc2cc(-c4ccccc4)ccc23)cc1C([2H])([2H])C(C)(C)C.[Ir]
InChIInChI=1S/C29H26NS.C14H16NSi.Ir/c1-19-18-30-26(15-22(19)17-29(2,3)4)25-12-8-11-24-23-14-13-21(16-27(23)31-28(24)25)20-9-6-5-7-10-20;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h5-11,13-16,18H,17H2,1-4H3;4-7,9-11H,1-3H3;/q2*-1;/i1D3,17D2;;
InChIKeyITZUCQIAKFTSQF-SWTWTNFSSA-N
XLogP11.57
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.22
LogP ≤ 511.57
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-2,2-dimethylpropyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 166576046
iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-(trideuteriomethyl)pyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 171435956
4-(2,2-dimethylpropyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166576018
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166575759
4-tert-butyl-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166576059
iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166576410
iridium;5-methyl-2-[7-(4-methylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166578309
[4-[6-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-7H-dibenzothiophen-7-id-3-yl]phenyl]-trimethylsilane;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166576827
4-[cyclohexyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166575849
4-(2-deuteriopropan-2-yl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 166575536
4-(2-deuteriopropan-2-yl)-2-[7-(2,6-dimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 165171094
[4-[6-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-7H-dibenzothiophen-7-id-3-yl]phenyl]-trimethylgermane;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166577315

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?
The IUPAC name of 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (CID 166576152) is 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.
What is the SMILES notation for 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?
The canonical SMILES for 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2sc2cc(-c4ccccc4)ccc23)cc1C([2H])([2H])C(C)(C)C.[Ir].
What is the InChIKey of 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?
The InChIKey is ITZUCQIAKFTSQF-SWTWTNFSSA-N. The full InChI is InChI=1S/C29H26NS.C14H16NSi.Ir/c1-19-18-30-26(15-22(19)17-29(2,3)4)25-12-8-11-24-23-14-13-21(16-27(23)31-28(24)25)20-9-6-5-7-10-20;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h5-11,13-16,18H,17H2,1-4H3;4-7,9-11H,1-3H3;/q2*-1;/i1D3,17D2;;.
What are the key properties of 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane has a molecular weight of 844.22 g/mol, XLogP of 11.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is sourced from PubChem (CID 166576152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).