2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline

• ChemBase ID: 103046
• Molecular Formular: C26H20N2
• Molecular Mass: 360.4504
• Monoisotopic Mass: 360.16264865
• 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 4733-39-5
• EC Number: 225-240-5
• MDL Number: MFCD00004972
• Beilstein Number: 306714
• PubChem SID: 162090668; 24848482
• PubChem CID: 65149

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.550333
• LogD (pH = 7.4): 5.8403707
• Log P: 5.845746
• Molar Refractivity: 113.356 cm^3
• Polarizability: 49.574047 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 279 - 283°C; 279-283 °C(lit.); 279-285°C; 285 °C (DSC)
• Absorption Wavelength: λmax 277 nm; λmax 280 nm in methanol
• Fluorescence: λem 386 nm in THF
• Orbital energy: HOMO 7 eV; LUMO 3.5 eV

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H413
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 96%; 98%; 99.99% trace metals basis
• Grade: sublimed grade
• OLED Device Performance: ITO/CuPc/NPD/TCTA/mCP:Firpic (6%)/BCP/LiF/Al1• Color: blue• Max. EQE: 4.2 %; ITO/CuPc/NPD/TCTA/mCP:FIrpic (6%)/BCP/LiF/Al1• Color: blue• Max. EQE: 4.2 %; 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; 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; 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
• Empirical Formula (Hill Notation): C26H20N2

DETAILS

MP Biomedicals - 05204155

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02150424

Crystalline

Sigma Aldrich - 699152

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

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

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