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4733-39-5 molecular structure
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2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline

ChemBase ID: 103046
Molecular Formular: C26H20N2
Molecular Mass: 360.4504
Monoisotopic Mass: 360.16264865
SMILES and InChIs

SMILES:
Cc1nc2c3nc(C)cc(c4ccccc4)c3ccc2c(c1)c1ccccc1
Canonical SMILES:
Cc1cc(c2ccccc2)c2c(n1)c1nc(C)cc(c1cc2)c1ccccc1
InChI:
InChI=1S/C26H20N2/c1-17-15-23(19-9-5-3-6-10-19)21-13-14-22-24(20-11-7-4-8-12-20)16-18(2)28-26(22)25(21)27-17/h3-16H,1-2H3
InChIKey:
STTGYIUESPWXOW-UHFFFAOYSA-N

Cite this record

CBID:103046 http://www.chembase.cn/molecule-103046.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline
IUPAC Traditional name
2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline
Synonyms
BCP
Bathocuproine
Bathocuproin
2,9-DiMethyl-4,7-diphenyl-1,10-phenanthroline
2,9-Dimethyl-4,7-diphenyl-1,10-phenanthroline
BATHOCUPROINE
2,9-二甲基-4,7-二苯基-1,10-菲咯啉
浴铜灵
2,9-二甲基-4,7-二苯基-1,10-菲啰啉
CAS Number
4733-39-5
EC Number
225-240-5
MDL Number
MFCD00004972
Beilstein Number
306714
PubChem SID
24848482
162090668
PubChem CID
65149

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.550333  LogD (pH = 7.4) 5.8403707 
Log P 5.845746  Molar Refractivity 113.356 cm3
Polarizability 49.574047 Å3 Polar Surface Area 25.78 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
279 - 283°C expand Show data source
279-283 °C(lit.) expand Show data source
279-285°C expand Show data source
285 °C (DSC) expand Show data source
Absorption Wavelength
λmax 277 nm expand Show data source
λmax 280 nm in methanol expand Show data source
Fluorescence
λem 386 nm in THF expand Show data source
Orbital energy
HOMO 7 eV expand Show data source
LUMO 3.5 eV expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) 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
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H413 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
96% expand Show data source
98% expand Show data source
99.99% trace metals basis expand Show data source
Grade
sublimed grade expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
OLED Device Performance
ITO/CuPc/NPD/TCTA/mCP:Firpic (6%)/BCP/LiF/Al1• Color: blue• Max. EQE: 4.2 % expand Show data source
ITO/CuPc/NPD/TCTA/mCP:FIrpic (6%)/BCP/LiF/Al1• Color: blue• Max. EQE: 4.2 % expand Show data source
ITO/NPD/CBP:Ir(ppy)3/BCP/Alq3/Mg:Al2• Color: green• Max. Luminance: 100000 Cd/m2• Max. EQE: 8 %• Turn-On Voltage: 4.3 V expand Show data source
ITO/NPD/TCTA/BCPO:Ir(piq)3 (7-8%)/BCP/Alq3/LiF/Al3• Color: red• Max. Luminance: 24529 Cd/m2• Max. EQE: 17 %• Turn-On Voltage: 2.7 V expand Show data source
ITO/NPD/TCTA/BCPO:Ir(ppy)3 (7-8%)/BCP/Alq3/LiF/Al3• Color: green• Max. Luminance: 207839 Cd/m2• Max. EQE: 21.6 %• Turn-On Voltage: 2.1 V expand Show data source
Empirical Formula (Hill Notation)
C26H20N2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05204155 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 02150424 external link
Crystalline
Sigma Aldrich - 699152 external link
Application
Organic electronic material useful as OLED electron transporter and hole blocker.
General description
TGA/DSC Lot specific traces available upon request
Packaging
5 g in glass bottle
500 mg in glass bottle
Sigma Aldrich - 140910 external link
Frequently Asked Questions
Live Chat and Frequently Asked Questions are available for this Product.
Packaging
1 g in glass bottle
500 mg in glass bottle

REFERENCES

REFERENCES

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  • • Reagent for the determination of copper: Anal. Chem., 25, 510 (1953).
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PATENTS

PATENTS

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INTERNET

INTERNET

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