9,18,27,36,37,39,40,41-octaaza-38-cupradecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,10,12,14,16,19,21,23,25,28,30,32,34-hexadecaene

• ChemBase ID: 142411
• Molecular Formular: C32H22CuN8
• Molecular Mass: 582.11668
• Monoisotopic Mass: 581.12634024
• SMILES: c1cc2c3n4c(c2cc1)Nc1[nH]c(Nc2n(c(Nc5[nH]c(N3)c3c5cccc3)c3c2cccc3)[Cu]4)c2c1cccc2
• Canonical SMILES: c1ccc2c(c1)c1Nc3[nH]c(c4c3cccc4)Nc3n4[Cu]n1c2Nc1[nH]c(c2c1cccc2)Nc4c1c3cccc1
• InChI: InChI=1S/C32H22N8.Cu/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;/h1-16,33,36-40H;/q-2;+2
• InChIKey: UQQXRZAWSSZSOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9,18,27,36,37,39,40,41-octaaza-38-cupradecacyclo[17.17.3.1^1^0,^1^7.1^2^8,^3^5.0^2,^7.0^8,^3^7.0^1^1,^1^6.0^2^0,^2^5.0^2^6,^3^9.0^2^9,^3^4]hentetraconta-1,3,5,7,10,12,14,16,19,21,23,25,28,30,32,34-hexadecaene
• IUPAC Traditional name: 9,18,27,36,37,39,40,41-octaaza-38-cupradecacyclo[17.17.3.1^1^0,^1^7.1^2^8,^3^5.0^2,^7.0^8,^3^7.0^1^1,^1^6.0^2^0,^2^5.0^2^6,^3^9.0^2^9,^3^4]hentetraconta-1,3,5,7,10,12,14,16,19,21,23,25,28,30,32,34-hexadecaene
• Synonyms: CuPc; Phthalocyanine blue; Pigment Blue 15; Copper(II) phthalocyanine; 酞菁蓝; 颜料蓝 15; 酞菁铜(II)

Database IDs

• CAS Number: 147-14-8
• EC Number: 205-685-1
• MDL Number: MFCD00010719
• Beilstein Number: 4121848
• PubChem SID: 24878913; 24855253; 24878914; 162236641
• PubChem CID: 25113325
• Color Index Number: 74160

CALCULATED PROPERTIES

• Acid pKa: 13.665797
• H Acceptors: 0
• H Donor: 6
• LogD (pH = 5.5): 7.0276
• LogD (pH = 7.4): 7.0276
• Log P: 7.0276
• Molar Refractivity: 151.5446 cm^3
• Polarizability: 66.22751 Å^3
• Polar Surface Area: 104.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 350 °C
• Absorption Wavelength: λmax 678 nm
• Fluorescence: λem 404 nm
• Orbital energy: HOMO 5.2 eV; LUMO 3.5 eV

Safety Information

• RTECS: GL8510000
• German water hazard class: nwg
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: >80% (Cu); >99.99% trace metals basis
• Grade: sublimed grade; triple-sublimed grade
• Compostion: Dye content, >99%; Dye content, 90%; Dye content, 99%
• OLED Device Performance: ITO/CuPc/NPD/Alq3/C60/Mg:Ag1• Color: green• Max. Luminance: 17200 Cd/m2; ITO/CuPc/NPD/Alq3/C60/Mg:Ag3• Color: green• Max. Luminance: 17200 Cd/m2; ITO/CuPc/NPD/Alq3/C60/Mg:Ag4• Color: green• Max. Luminance: 17200 Cd/m2; ITO/CuPc/NPD/Alq3/LiF/Al2• Color: red• Max. Luminance: 2000 Cd/m2• Turn-On Voltage: 7.5 V; ITO/CuPc/NPD/Alq3/LiF/Al4• Color: red• Max. Luminance: 2000 Cd/m2• Turn-On Voltage: 7.5 V; ITO/CuPc/NPD/Alq3/LiF/Al5• Color: red• Max. Luminance: 2000 Cd/m2• Turn-On Voltage: 7.5 V; ITO/CuPc/NPD/CBP:FIrpic (6%)/BAlq3/LiF/Al1• Color: blue• Max. EQE: 4.5 %; ITO/CuPc/NPD/CBP:Firpic (6%)/BAlq3/LiF/Al3• Color: blue• Max. EQE: 4.5 %; ITO/CuPc/NPD/CBP:FIrpic (6%)/BAlq3/LiF/Al3• Color: blue• Max. EQE: 4.5 %; ITO/CuPc/NPD/CBP:FIrpic (6%)/BAlq3/LiF/Al5• Color: blue• Max. EQE: 4.5 %
• OPV Device Performance: ITO/CuPc/PTCDA/In1• Short-circuit current density (Jsc): 53.1 mA/cm2• Open-circuit voltage (Voc): 0.57 V• Fill Factor (FF): 0.61• Power Conversion Efficiency (PCE): 4.2 %; ITO/CuPc/PTCDA/In2• Short-circuit current density (Jsc): 53.1 mA/cm2• Open-circuit voltage (Voc): 0.57 V• Fill Factor (FF): 0.61• Power Conversion Efficiency (PCE): 4.2 %; ITO/CuPc/PTCDA/In4• Short-circuit current density (Jsc): 53.1 mA/cm2• Open-circuit voltage (Voc): 0.57 V• Fill Factor (FF): 0.61• Power Conversion Efficiency (PCE): 4.2 %; ITO/PEDOT:PSS/CuPc/C60/BCP/Al2• Short-circuit current density (Jsc): 18.8 mA/cm2• Open-circuit voltage (Voc): 0.58 V• Fill Factor (FF): 0.52• Power Conversion Efficiency (PCE): 3.6 %; ITO/PEDOT:PSS/CuPc/C60/BCP/Al3• Short-circuit current density (Jsc): 18.8 mA/cm2• Open-circuit voltage (Voc): 0.58 V• Fill Factor (FF): 0.52• Power Conversion Efficiency (PCE): 3.6 %; ITO/PEDOT:PSS/CuPc/C60/BCP/Al5• Short-circuit current density (Jsc): 18.8 mA/cm2• Open-circuit voltage (Voc): 0.58 V• Fill Factor (FF): 0.52• Power Conversion Efficiency (PCE): 3.6 %
• Empirical Formula (Hill Notation): C32H16CuN8

DETAILS

Sigma Aldrich - 546674

General description
TGA/DSC Lot specific traces available upon request
Packaging
1 g in poly bottle
5 g in glass bottle

Sigma Aldrich - 702854

Packaging
500 mg in poly bottle

Sigma Aldrich - 546682

Packaging
2 g in glass bottle
200 mg in glass bottle

Sigma Aldrich - 252980

Packaging
25, 100 g in poly bottle
5 g in glass bottle