[6-(5,5-dioxo-3H-dibenzothiophen-3-id-4-yl)-4-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-phenylpyridine

C37H30IrN2O2SSi-2 — CID 140719776

IUPAC[6-(5,5-dioxo-3H-dibenzothiophen-3-id-4-yl)-4-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-phenylpyridine
SMILESC[Si](C)(C)c1cnc(-c2[c-]ccc3c2S(=O)(=O)c2ccccc2-3)cc1-c1ccccc1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C26H22NO2SSi.C11H8N.Ir/c1-31(2,3)25-17-27-23(16-22(25)18-10-5-4-6-11-18)21-14-9-13-20-19-12-7-8-15-24(19)30(28,29)26(20)21;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-13,15-17H,1-3H3;1-6,8-9H;/q2*-1;
InChIKeyNTRVRSHULKPHFQ-UHFFFAOYSA-N
MW787.03 g/mol
LogP8.12
Rot. Bonds4

About [6-(5,5-dioxo-3H-dibenzothiophen-3-id-4-yl)-4-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-phenylpyridine

[6-(5,5-dioxo-3H-dibenzothiophen-3-id-4-yl)-4-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-phenylpyridine (PubChem CID 140719776) has the molecular formula C37H30IrN2O2SSi-2 and a molecular weight of 787.03 g/mol. Its IUPAC name is [6-(5,5-dioxo-3H-dibenzothiophen-3-id-4-yl)-4-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-phenylpyridine.

Molecular Properties

Compound Name[6-(5,5-dioxo-3H-dibenzothiophen-3-id-4-yl)-4-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-phenylpyridine
PubChem CID140719776
Molecular FormulaC37H30IrN2O2SSi-2
Molecular Weight787.03 g/mol
Exact Mass787.14
IUPAC Name[6-(5,5-dioxo-3H-dibenzothiophen-3-id-4-yl)-4-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-phenylpyridine
SMILESC[Si](C)(C)c1cnc(-c2[c-]ccc3c2S(=O)(=O)c2ccccc2-3)cc1-c1ccccc1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C26H22NO2SSi.C11H8N.Ir/c1-31(2,3)25-17-27-23(16-22(25)18-10-5-4-6-11-18)21-14-9-13-20-19-12-7-8-15-24(19)30(28,29)26(20)21;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-13,15-17H,1-3H3;1-6,8-9H;/q2*-1;
InChIKeyNTRVRSHULKPHFQ-UHFFFAOYSA-N
XLogP8.12
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.03
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[6-(2H-[1]benzothiolo[2,3-b]pyridin-2-id-3-yl)-4-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-phenylpyridine
CID 162498261
iridium;2-phenylpyridine;trimethyl-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-6-yl)-4-phenyl-3-pyridinyl]silane
CID 162498244
iridium;4-methyl-5-phenyl-2-phenylpyridine;phenylbenzene;2-phenylpyridine
CID 164769072
4-tert-butyl-2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(4-phenyl-6-phenyl-3-pyridinyl)silane
CID 164712176
[6-(7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;[6-(7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-3-pyridinyl]-dimethyl-phenylsilane;tris(iridium);tris(2-phenylpyridine);trimethyl-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-4-phenyl-3-pyridinyl]silane
CID 161384421
[4-butyl-6-(2-phenylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;[4-(3,3-dimethylbutan-2-yl)-6-(2-phenylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;[4-(2,2-dimethylpropyl)-6-(2-phenylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;pentakis(iridium);pentakis(2-phenylpyridine);trimethyl-[4-(3-methylbutan-2-yl)-6-(2-phenylbenzene-6-id-1-yl)-3-pyridinyl]silane;trimethyl-[4-pentyl-6-(2-phenylbenzene-6-id-1-yl)-3-pyridinyl]silane
CID 162026567
iridium;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;2-phenyl-5-propan-2-ylpyridine
CID 164797977
iridium;tris(2-phenylpyridine)
CID 23386734
2-(2-fluorobenzene-6-id-1-yl)-3-phenylpyridine;iridium;2-phenylpyridine
CID 168822046
iridium;1-methyl-2-phenylbenzene-3-ide;bis(2-phenylpyridine)
CID 168726074
4-fluoro-8-[4-(2,4,6-trimethylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(4-phenyl-6-phenyl-3-pyridinyl)silane
CID 164712802
iridium;5-methyl-4-phenyl-2-(2,3,5-trifluorobenzene-6-id-1-yl)pyridine;2-phenylpyridine
CID 168821808

Frequently Asked Questions

What is the IUPAC name of [6-(5,5-dioxo-3H-dibenzothiophen-3-id-4-yl)-4-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-phenylpyridine?
The IUPAC name of [6-(5,5-dioxo-3H-dibenzothiophen-3-id-4-yl)-4-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-phenylpyridine (CID 140719776) is [6-(5,5-dioxo-3H-dibenzothiophen-3-id-4-yl)-4-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-phenylpyridine.
What is the SMILES notation for [6-(5,5-dioxo-3H-dibenzothiophen-3-id-4-yl)-4-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-phenylpyridine?
The canonical SMILES for [6-(5,5-dioxo-3H-dibenzothiophen-3-id-4-yl)-4-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-phenylpyridine is C[Si](C)(C)c1cnc(-c2[c-]ccc3c2S(=O)(=O)c2ccccc2-3)cc1-c1ccccc1.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of [6-(5,5-dioxo-3H-dibenzothiophen-3-id-4-yl)-4-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-phenylpyridine?
The InChIKey is NTRVRSHULKPHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22NO2SSi.C11H8N.Ir/c1-31(2,3)25-17-27-23(16-22(25)18-10-5-4-6-11-18)21-14-9-13-20-19-12-7-8-15-24(19)30(28,29)26(20)21;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-13,15-17H,1-3H3;1-6,8-9H;/q2*-1;.
What are the key properties of [6-(5,5-dioxo-3H-dibenzothiophen-3-id-4-yl)-4-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-phenylpyridine?
[6-(5,5-dioxo-3H-dibenzothiophen-3-id-4-yl)-4-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-phenylpyridine has a molecular weight of 787.03 g/mol, XLogP of 8.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(5,5-dioxo-3H-dibenzothiophen-3-id-4-yl)-4-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-phenylpyridine is sourced from PubChem (CID 140719776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).