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405289-74-9 molecular structure
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tris[2-(pyridin-2-yl)-1-benzothiophen-3-yl]iridium

ChemBase ID: 140879
Molecular Formular: C39H24IrN3S3
Molecular Mass: 823.03996
Monoisotopic Mass: 823.07616178
SMILES and InChIs

SMILES:
c1ccc2c(c1)c(c(s2)c1ccccn1)[Ir](c1c2ccccc2sc1c1ccccn1)c1c2ccccc2sc1c1ccccn1
Canonical SMILES:
c1ccc(nc1)c1sc2c(c1[Ir](c1c(sc3c1cccc3)c1ccccn1)c1c(sc3c1cccc3)c1ccccn1)cccc2
InChI:
InChI=1S/3C13H8NS.Ir/c3*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;/h3*1-8H;
InChIKey:
MPXMIFRHWNFYQL-UHFFFAOYSA-N

Cite this record

CBID:140879 http://www.chembase.cn/molecule-140879.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tris[2-(pyridin-2-yl)-1-benzothiophen-3-yl]iridium
IUPAC Traditional name
tris[2-(pyridin-2-yl)-1-benzothiophen-3-yl]iridium
Synonyms
fac-Ir(btpy)3
Ir(btpy)3
Tris[2-(benzo[b]thiophen-2-yl)pyridinato-C3,N]iridium(III)
Tris(2-(benzo[b]thiophen-2-yl)pyridineiridium(III)
Tris[2-(benzo[b]thiophen-2-yl)pyridinato-C3,N]iridium(III)
三(2-(苯并[b]噻吩-2-基)吡啶铱(III)
三[2-(苯并[b]噻吩-2-基)吡啶-C3,N]铱(III)
CAS Number
405289-74-9
MDL Number
MFCD09842732
PubChem SID
162235117
PubChem CID
71306700

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
680877 external link Add to cart Please log in.
Data Source Data ID
PubChem 71306700 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 8.592288  LogD (pH = 7.4) 8.596743 
Log P 8.5968  Molar Refractivity 183.6174 cm3
Polarizability 84.86937 Å3 Polar Surface Area 38.67 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>300 °C expand Show data source
Absorption Wavelength
λmax 324 nm expand Show data source
Fluorescence
λex 330 nm; λem 595 nm in chloroform expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
96% expand Show data source
OLED Device Performance
ITO/PEDOT:PSS/PVK/PFO:Ir(btpy)3 (5 wt%)/Al1• Color: red• Max. Luminance: 14.5 Cd/m2• Max. EQE: 0.043 % expand Show data source
ITO/PEDOT:PSS/PVK/PFO:Ir(btpy)3 (5 wt%)/Ca1• Color: red• Max. Luminance: 726.5 Cd/m2• Max. EQE: 2.32 % expand Show data source
Linear Formula
Ir(C13H8NS)3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 680877 external link
Application
OLED triplet emitter (red).
Packaging
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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