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

C50H48IrN2SSi-2 — CID 169038556

IUPAC4-(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
SMILES[2H]C(C)(C)c1ccnc(-c2[c-]ccc3c2sc2cccc(-c4ccccc4)c23)c1.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])(C)C)c([Si](C)(C)C)cn2)cc1-c1ccccc1.[Ir]
InChIInChI=1S/C26H20NS.C24H28NSi.Ir/c1-17(2)19-14-15-27-23(16-19)21-11-6-12-22-25-20(18-8-4-3-5-9-18)10-7-13-24(25)28-26(21)22;1-17(2)21-15-23(25-16-24(21)26(4,5)6)20-13-12-18(3)22(14-20)19-10-8-7-9-11-19;/h3-10,12-17H,1-2H3;7-12,14-17H,1-6H3;/q2*-1;/i17D;3D3,17D;
InChIKeyXCHZOLZGLKCDKN-YUBKALEZSA-N
MW934.35 g/mol
LogP13.90
Rot. Bonds8

About 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

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 (PubChem CID 169038556) has the molecular formula C50H48IrN2SSi-2 and a molecular weight of 934.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID169038556
Molecular FormulaC50H48IrN2SSi-2
Molecular Weight934.35 g/mol
Exact Mass934.33
IUPAC Name4-(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
SMILES[2H]C(C)(C)c1ccnc(-c2[c-]ccc3c2sc2cccc(-c4ccccc4)c23)c1.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])(C)C)c([Si](C)(C)C)cn2)cc1-c1ccccc1.[Ir]
InChIInChI=1S/C26H20NS.C24H28NSi.Ir/c1-17(2)19-14-15-27-23(16-19)21-11-6-12-22-25-20(18-8-4-3-5-9-18)10-7-13-24(25)28-26(21)22;1-17(2)21-15-23(25-16-24(21)26(4,5)6)20-13-12-18(3)22(14-20)19-10-8-7-9-11-19;/h3-10,12-17H,1-2H3;7-12,14-17H,1-6H3;/q2*-1;/i17D;3D3,17D;
InChIKeyXCHZOLZGLKCDKN-YUBKALEZSA-N
XLogP13.90
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500934.35
LogP ≤ 513.90
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'}

Analyze 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 with MolForge

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Related Compounds

[4-(2-deuteriopropan-2-yl)-6-[4-(dideuteriomethyl)-3-phenylbenzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;2-(9-phenyl-3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine
CID 166574492
4-(cyclopentylmethyl)-2-(9-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
CID 166577101
[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
CID 176873939
CID 176873939
[4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;2-(1-fluoro-3H-dibenzothiophen-3-id-4-yl)-4-phenyl-5-(trideuteriomethyl)pyridine;iridium
CID 164712271
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-[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-[7-(2,6-dimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
CID 165170813
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
4-[cyclopentyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 166578358
[1-deuterio-1-[2-(7-fluoro-8-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-pyridinyl]ethyl]-trimethylsilane;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
CID 165171557
4-(3-deuteriopentan-3-yl)-2-(7,9-diphenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;[4-(1,1-dideuterio-2-methylpropyl)-6-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium
CID 166578014

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C(C)(C)c1ccnc(-c2[c-]ccc3c2sc2cccc(-c4ccccc4)c23)c1.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])(C)C)c([Si](C)(C)C)cn2)cc1-c1ccccc1.[Ir].
What is the InChIKey of 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?
The InChIKey is XCHZOLZGLKCDKN-YUBKALEZSA-N. The full InChI is InChI=1S/C26H20NS.C24H28NSi.Ir/c1-17(2)19-14-15-27-23(16-19)21-11-6-12-22-25-20(18-8-4-3-5-9-18)10-7-13-24(25)28-26(21)22;1-17(2)21-15-23(25-16-24(21)26(4,5)6)20-13-12-18(3)22(14-20)19-10-8-7-9-11-19;/h3-10,12-17H,1-2H3;7-12,14-17H,1-6H3;/q2*-1;/i17D;3D3,17D;.
What are the key properties of 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?
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 has a molecular weight of 934.35 g/mol, XLogP of 13.90, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169038556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).