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517-51-1 molecular structure
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5,6,11,12-tetraphenyltetracene

ChemBase ID: 111128
Molecular Formular: C42H28
Molecular Mass: 532.67172
Monoisotopic Mass: 532.2191009
SMILES and InChIs

SMILES:
c1ccc(cc1)c1c2ccccc2c(c2ccccc2)c2c(c3ccccc3)c3ccccc3c(c3ccccc3)c12
Canonical SMILES:
c1ccc(cc1)c1c2ccccc2c(c2c1c(c1ccccc1)c1ccccc1c2c1ccccc1)c1ccccc1
InChI:
InChI=1S/C42H28/c1-5-17-29(18-6-1)37-33-25-13-14-26-34(33)39(31-21-9-3-10-22-31)42-40(32-23-11-4-12-24-32)36-28-16-15-27-35(36)38(41(37)42)30-19-7-2-8-20-30/h1-28H
InChIKey:
YYMBJDOZVAITBP-UHFFFAOYSA-N

Cite this record

CBID:111128 http://www.chembase.cn/molecule-111128.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5,6,11,12-tetraphenyltetracene
IUPAC Traditional name
rubrene
Synonyms
Rubrene
5,6,11,12-Tetraphenylnaphthacene
rubrene
RUBRENE
5,6,11,12-四苯基并四苯
红荧烯
CAS Number
517-51-1
EC Number
208-242-0
MDL Number
MFCD00003703
Beilstein Number
1917339
PubChem SID
24879373
24879199
24888168
24899352
162096064
PubChem CID
68203
Chemspider ID
61510
Wikipedia Title
Rubrene

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 11.530578  LogD (pH = 7.4) 11.530578 
Log P 11.530578  Molar Refractivity 175.9534 cm3
Polarizability 78.13141 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
powder expand Show data source
Melting Point
315 °C expand Show data source
330-335 °C(lit.) expand Show data source
330-335°C expand Show data source
Absorption Wavelength
λmax 299 nm expand Show data source
λmax 460 nm (2nd) expand Show data source
Fluorescence
λem 550 nm in THF expand Show data source
Orbital energy
HOMO 5.4 eV expand Show data source
LUMO 3.2 eV expand Show data source
Storage Warning
Air Sensitive expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Safety Statements
22-24/25 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥95.0% (UV) expand Show data source
≥98% expand Show data source
97% expand Show data source
99.99% trace metals basis expand Show data source
Grade
for chemiluminescence expand Show data source
reagent expand Show data source
sublimed grade expand Show data source
Certificate of Analysis
Download expand Show data source
Suitability
in accordance for chemiluminescence (550 nm, DNPO, H2O2) expand Show data source
OLED Device Performance
ITO/CuPc/NPD/Alq3:Rubrene (5%): DCM2 (2%)/Alq3/Mg:In4• Color: red• Max. Luminance: 7780 Cd/m2 expand Show data source
ITO/CuPc/NPD/Alq3:Rubrene (5%): DCM2 (2%)/Alq3/Mg:In5• Color: red• Max. Luminance: 7780 Cd/m2 expand Show data source
ITO/PEDOT:PSS/EHCz:Rubrene (1 wt%)/Cs2CO3:ITO5• Color: red• Max. EQE: 0.03 % expand Show data source
ITO/PEDOT:PSS/EHCz:Rubrene (1 wt%)/Cs2CO3:ITO6• Color: red• Max. EQE: 0.03 % expand Show data source
Empirical Formula (Hill Notation)
C42H28 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - R2206 external link
Application
Reagent for chemiluminescence research and for transition metal complex ligation.3,4
Reagent for chemiluminescence research1 and for transition metal complex ligation.2
Packaging
1 g in glass bottle
100 mg in glass bottle
Sigma Aldrich - 554073 external link
Application
Reagent for chemiluminescence research and for transition metal complex ligation.1,2
Packaging
100, 500 mg in glass bottle
Sigma Aldrich - 551112 external link
Application
Organic electronic material useful as OLED dopant (red, λem = 550nm) and as p-type organic semiconductor.1 Carrier mobilities of 8-20 cm2/ Vs can be achieved in OFETs based on single crystals of sublimed rubrene.2,3
Reagent for chemiluminescence research and for transition metal complex ligation.
General description
TGA/DSC Lot specific traces available upon request
Packaging
1, 5 g in glass bottle
100 mg in glass bottle
Protocols & Applications
Thin Film Transistor Device Preparation and Performance using Triple-Sublimed Pentacene
Sigma Aldrich - 84027 external link
Application
Reagent for chemiluminescence research and for transition metal complex ligation.1,2
Other Notes
Fluorescer emitting orange-yellow light (550 nm); used in the strong chemiluminescence produced with oxalate esters3,4; Enhanced CL of peroxalates5

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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