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

C42H40IrN2SSi-2 — CID 165171233

IUPAC4-(2-deuteriopropan-2-yl)-2-[7-(3-methylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
SMILESCc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[2H]C(C)(C)c1ccnc(-c2[c-]ccc3c2sc2cc(-c4cccc(C)c4)ccc23)c1.[Ir]
InChIInChI=1S/C27H22NS.C15H18NSi.Ir/c1-17(2)19-12-13-28-25(15-19)24-9-5-8-23-22-11-10-21(16-26(22)29-27(23)24)20-7-4-6-18(3)14-20;1-12-10-14(13-8-6-5-7-9-13)16-11-15(12)17(2,3)4;/h4-8,10-17H,1-3H3;5-8,10-11H,1-4H3;/q2*-1;/i17D;;
InChIKeyINEFMSRSYRYCSV-SMYCVDIJSA-N
MW826.17 g/mol
LogP11.42
Rot. Bonds5

About 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

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 (PubChem CID 165171233) has the molecular formula C42H40IrN2SSi-2 and a molecular weight of 826.17 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(2-deuteriopropan-2-yl)-2-[7-(3-methylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
PubChem CID165171233
Molecular FormulaC42H40IrN2SSi-2
Molecular Weight826.17 g/mol
Exact Mass826.24
IUPAC Name4-(2-deuteriopropan-2-yl)-2-[7-(3-methylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
SMILESCc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[2H]C(C)(C)c1ccnc(-c2[c-]ccc3c2sc2cc(-c4cccc(C)c4)ccc23)c1.[Ir]
InChIInChI=1S/C27H22NS.C15H18NSi.Ir/c1-17(2)19-12-13-28-25(15-19)24-9-5-8-23-22-11-10-21(16-26(22)29-27(23)24)20-7-4-6-18(3)14-20;1-12-10-14(13-8-6-5-7-9-13)16-11-15(12)17(2,3)4;/h4-8,10-17H,1-3H3;5-8,10-11H,1-4H3;/q2*-1;/i17D;;
InChIKeyINEFMSRSYRYCSV-SMYCVDIJSA-N
XLogP11.42
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.17
LogP ≤ 511.42
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-(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-(7-fluoro-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
CID 165170984
iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-(1-phenylethyl)pyridine;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
CID 166576990
CID 165171493
CID 165171493
4-(2-deuteriopropan-2-yl)-2-(1-methyl-9H-naphtho[1,2-b][1]benzothiol-9-id-10-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
CID 165171082
4-(2-deuteriopropan-2-yl)-2-(6,8-dimethyl-7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
CID 165170894
[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
2-[7-(3,5-dimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-methylpyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
CID 166576238
iridium;4-methyl-2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
CID 166573854
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
2-[7-(3,5-dimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-(3-methylbutan-2-yl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
CID 166576224
4,5-bis(2-deuteriopropan-2-yl)-2-[7-(6-methyl-2-pyridinyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
CID 165170695

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[2H]C(C)(C)c1ccnc(-c2[c-]ccc3c2sc2cc(-c4cccc(C)c4)ccc23)c1.[Ir].
What is the InChIKey of 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?
The InChIKey is INEFMSRSYRYCSV-SMYCVDIJSA-N. The full InChI is InChI=1S/C27H22NS.C15H18NSi.Ir/c1-17(2)19-12-13-28-25(15-19)24-9-5-8-23-22-11-10-21(16-26(22)29-27(23)24)20-7-4-6-18(3)14-20;1-12-10-14(13-8-6-5-7-9-13)16-11-15(12)17(2,3)4;/h4-8,10-17H,1-3H3;5-8,10-11H,1-4H3;/q2*-1;/i17D;;.
What are the key properties of 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?
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 has a molecular weight of 826.17 g/mol, XLogP of 11.42, 5 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-[7-(3-methylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane is sourced from PubChem (CID 165171233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).