2-(3H-dibenzothiophen-3-id-4-yl)-4-ethylpyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine

C36H26IrN2S-2 — CID 167425252

IUPAC2-(3H-dibenzothiophen-3-id-4-yl)-4-ethylpyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine
SMILESCCc1ccnc(-c2[c-]ccc3c2sc2ccccc23)c1.[Ir].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1
InChIInChI=1S/C19H14NS.C17H12N.Ir/c1-2-13-10-11-20-17(12-13)16-8-5-7-15-14-6-3-4-9-18(14)21-19(15)16;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;/h3-7,9-12H,2H2,1H3;1-9,11-13H;/q2*-1;
InChIKeyMCGHQXRLKPMFFG-UHFFFAOYSA-N
MW710.90 g/mol
LogP9.69
Rot. Bonds4

About 2-(3H-dibenzothiophen-3-id-4-yl)-4-ethylpyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine

2-(3H-dibenzothiophen-3-id-4-yl)-4-ethylpyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine (PubChem CID 167425252) has the molecular formula C36H26IrN2S-2 and a molecular weight of 710.90 g/mol. Its IUPAC name is 2-(3H-dibenzothiophen-3-id-4-yl)-4-ethylpyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine.

Molecular Properties

Compound Name2-(3H-dibenzothiophen-3-id-4-yl)-4-ethylpyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine
PubChem CID167425252
Molecular FormulaC36H26IrN2S-2
Molecular Weight710.90 g/mol
Exact Mass711.15
IUPAC Name2-(3H-dibenzothiophen-3-id-4-yl)-4-ethylpyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine
SMILESCCc1ccnc(-c2[c-]ccc3c2sc2ccccc23)c1.[Ir].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1
InChIInChI=1S/C19H14NS.C17H12N.Ir/c1-2-13-10-11-20-17(12-13)16-8-5-7-15-14-6-3-4-9-18(14)21-19(15)16;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;/h3-7,9-12H,2H2,1H3;1-9,11-13H;/q2*-1;
InChIKeyMCGHQXRLKPMFFG-UHFFFAOYSA-N
XLogP9.69
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.90
LogP ≤ 59.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-2-(3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine
CID 167425350
4-(2,2-dimethylpropyl)-2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 166574875
4-(2,2-dimethylpropyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166576018
2-(3H-dibenzothiophen-3-id-4-yl)-5-(2-phenylpropan-2-yl)pyridine;iridium;4-phenyl-2-phenylpyridine
CID 162708577
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
iridium;2-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine
CID 171461304
2-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine
CID 156686685
bis(2-(2H-dibenzothiophen-2-id-3-yl)-5-methylpyridine);2-(3H-dibenzothiophen-3-id-2-yl)-5-methylpyridine;2-(3H-dibenzothiophen-3-id-4-yl)-5-methylpyridine;bis(4-ethyl-5-phenyl-2-phenylpyridine);bis(iridium);bis(iridium(3+));tetrakis(2-phenylpyridine)
CID 158585803
4-ethyl-2-(4-ethyl-2-pyridinyl)pyridine;iridium;bis(2-phenylpyridine)
CID 172511088
4-(cyclohexylmethyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane
CID 166576463
2-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium
CID 140587213
1-[3-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;1-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]isoquinoline;tris(iridium);tris(1-phenylisoquinoline)
CID 159344194

Frequently Asked Questions

What is the IUPAC name of 2-(3H-dibenzothiophen-3-id-4-yl)-4-ethylpyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine?
The IUPAC name of 2-(3H-dibenzothiophen-3-id-4-yl)-4-ethylpyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine (CID 167425252) is 2-(3H-dibenzothiophen-3-id-4-yl)-4-ethylpyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine.
What is the SMILES notation for 2-(3H-dibenzothiophen-3-id-4-yl)-4-ethylpyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine?
The canonical SMILES for 2-(3H-dibenzothiophen-3-id-4-yl)-4-ethylpyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine is CCc1ccnc(-c2[c-]ccc3c2sc2ccccc23)c1.[Ir].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.
What is the InChIKey of 2-(3H-dibenzothiophen-3-id-4-yl)-4-ethylpyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine?
The InChIKey is MCGHQXRLKPMFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14NS.C17H12N.Ir/c1-2-13-10-11-20-17(12-13)16-8-5-7-15-14-6-3-4-9-18(14)21-19(15)16;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;/h3-7,9-12H,2H2,1H3;1-9,11-13H;/q2*-1;.
What are the key properties of 2-(3H-dibenzothiophen-3-id-4-yl)-4-ethylpyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine?
2-(3H-dibenzothiophen-3-id-4-yl)-4-ethylpyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine has a molecular weight of 710.90 g/mol, XLogP of 9.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-dibenzothiophen-3-id-4-yl)-4-ethylpyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine is sourced from PubChem (CID 167425252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).