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

C38H30IrN2S-2 — CID 167425350

IUPAC4-tert-butyl-2-(3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine
SMILESCC(C)(C)c1ccnc(-c2[c-]ccc3c2sc2ccccc23)c1.[Ir].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1
InChIInChI=1S/C21H18NS.C17H12N.Ir/c1-21(2,3)14-11-12-22-18(13-14)17-9-6-8-16-15-7-4-5-10-19(15)23-20(16)17;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;/h4-8,10-13H,1-3H3;1-9,11-13H;/q2*-1;
InChIKeyYKJRNKPHENAEFJ-UHFFFAOYSA-N
MW738.96 g/mol
LogP10.43
Rot. Bonds3

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

4-tert-butyl-2-(3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine (PubChem CID 167425350) has the molecular formula C38H30IrN2S-2 and a molecular weight of 738.96 g/mol. Its IUPAC name is 4-tert-butyl-2-(3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine.

Molecular Properties

Compound Name4-tert-butyl-2-(3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine
PubChem CID167425350
Molecular FormulaC38H30IrN2S-2
Molecular Weight738.96 g/mol
Exact Mass739.18
IUPAC Name4-tert-butyl-2-(3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine
SMILESCC(C)(C)c1ccnc(-c2[c-]ccc3c2sc2ccccc23)c1.[Ir].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1
InChIInChI=1S/C21H18NS.C17H12N.Ir/c1-21(2,3)14-11-12-22-18(13-14)17-9-6-8-16-15-7-4-5-10-19(15)23-20(16)17;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;/h4-8,10-13H,1-3H3;1-9,11-13H;/q2*-1;
InChIKeyYKJRNKPHENAEFJ-UHFFFAOYSA-N
XLogP10.43
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.96
LogP ≤ 510.43
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

2-(3H-dibenzothiophen-3-id-4-yl)-4-ethylpyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine
CID 167425252
bis(4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);tris(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine)
CID 160793818
4-tert-butyl-2-(7,8-dimethyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;2-phenylpyridine
CID 167425364
4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium
CID 167425271
4-tert-butyl-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166576059
2-(3H-dibenzothiophen-3-id-4-yl)-5-(2-phenylpropan-2-yl)pyridine;iridium;4-phenyl-2-phenylpyridine
CID 162708577
4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;iridium;4-pyridin-2-yl-3H-xanthen-3-id-9-one
CID 171590578
iridium;2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-(2,3,3-trimethylbutan-2-yl)pyridine;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane
CID 166574432
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
2-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium
CID 140587213

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine?
The IUPAC name of 4-tert-butyl-2-(3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine (CID 167425350) is 4-tert-butyl-2-(3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine.
What is the SMILES notation for 4-tert-butyl-2-(3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine?
The canonical SMILES for 4-tert-butyl-2-(3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine is CC(C)(C)c1ccnc(-c2[c-]ccc3c2sc2ccccc23)c1.[Ir].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.
What is the InChIKey of 4-tert-butyl-2-(3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine?
The InChIKey is YKJRNKPHENAEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18NS.C17H12N.Ir/c1-21(2,3)14-11-12-22-18(13-14)17-9-6-8-16-15-7-4-5-10-19(15)23-20(16)17;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;/h4-8,10-13H,1-3H3;1-9,11-13H;/q2*-1;.
What are the key properties of 4-tert-butyl-2-(3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine?
4-tert-butyl-2-(3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine has a molecular weight of 738.96 g/mol, XLogP of 10.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine is sourced from PubChem (CID 167425350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).