39001-64-4

Basic information

• Product Name: 4,4',4'',4'''-TETRA-TERT-BUTYLPHTHALOCYANINE COPPER
• Synonyms: copper(ii) 2,9,16,23-tetra-tert-butyl-29H,31H-pht;Tetrabutylphthalocyaninecopper;Copper(II) 2,9,16,23-Tetra-tert-butylphthalocyanine;4,4',4'',4'''-Tetra-tert-butylphthalocyanine Copper(II) 2,9,16,23-Tetra-tert-butylphthalocyanine Copper(II);4,4',4'',4'''-Tetra-tert-butylphthalocyanine Copper(II);Copper(II) 2,9,16,23-tetra-tert-butyl-29H,31H-phthalocyanine Dye content 97 %;Copper(II) 2,9,16,23-Tetra-tert-butylphthalocyanine;(TETRA-T-BUTYLPHTHALOCYANINATO)COPPER(II)
• CAS NO: 39001-64-4
• Molecular Formula: C₄₈H₄₈CuN₈
• Molecular Weight: 800.49
• Product Categories: Classes of Metal Compounds;Cu (Copper) Compounds;Functional Materials;Phthalocyanines;Phthalonitriles & Naphthalonitriles;Transition Metal Compounds;Infrared (IR) DyesPhotonic and Optical Materials;Organic Electronics and Photonics;Photonic and Optical Materials;Phthalocyanine and Porphyrin Dyes
• Mol File: 39001-64-4.mol
• Article Data: 4

Chemical Properties

• Melting Point: >300 °C(lit.)
• Appearance: /
• CAS DataBase Reference: 4,4',4'',4'''-TETRA-TERT-BUTYLPHTHALOCYANINE COPPER(CAS DataBase Reference)
• NIST Chemistry Reference: 4,4',4'',4'''-TETRA-TERT-BUTYLPHTHALOCYANINE COPPER(39001-64-4)
• EPA Substance Registry System: 4,4',4'',4'''-TETRA-TERT-BUTYLPHTHALOCYANINE COPPER(39001-64-4)

Safety Data

• WGK Germany: 3
• Hazardous Substances Data: 39001-64-4(Hazardous Substances Data)

Usage

General Description

4,4',4'',4'''-Tetra-tert-butylphthalocyanine copper is a chemical compound that belongs to the phthalocyanine family. It is a copper complex of the phthalocyanine molecule, with four tert-butyl groups attached to the nitrogen atoms of the molecule. This chemical is commonly used as a photosensitizer in organic photovoltaic devices and as a dye in organic light-emitting diodes. It has high thermal stability and good solubility in organic solvents, making it a desirable material for electronic and optoelectronic applications. Additionally, the presence of copper in the complex gives it catalytic properties, making it useful in chemical synthesis and catalysis. However, it is important to handle this compound with care, as copper phthalocyanines can be toxic to aquatic life and may cause skin and eye irritation in humans.

InChI:InChI=1/C48H48N8.Cu/c1-45(2,3)25-13-17-29-33(21-25)41-49-37(29)54-42-35-23-27(47(7,8)9)15-19-31(35)39(51-42)56-44-36-24-28(48(10,11)12)16-20-32(36)40(52-44)55-43-34-22-26(46(4,5)6)14-18-30(34)38(50-43)53-41;/h13-24H,1-12H3;/q-2;+2/rC48H48CuN8/c1-45(2,3)25-13-17-29-33(21-25)39-50-37(29)52-43-36-24-28(48(10,11)12)16-20-32(36)42-55-40-34-22-26(46(4,5)6)14-18-30(34)38(51-40)53-44-35-23-27(47(7,8)9)15-19-31(35)41(54-39)56(44)49-57(42)43/h13-24H,1-12H3/b52-37-,52-43-,53-38-,53-44-,54-39-,54-41-,55-40-,55-42-

Upstream product

• 32703-80-3 4-(t-butyl)phthalonitrile 
• 957429-99-1 [Cd(4-t-Bu)Pc] 
• 142-71-2 copper diacetate 
• 32703-79-0 4-tert-butylphthalic anhydride 
• 35984-93-1 tetrakis(2,9,16,23-tert-butyl)phthalocyanine 
• 6046-93-1 copper(II) acetate monohydrate 

Relevant articles and documents

Gas-phase structure and conformations of copper(II) 2,9,16,23-tetra-tert-butyl phthalocyanine

The molecular structure of copper(II) 2,9,16,23-tetra-tert-butyl phthalocyanine (Cu(pc t )) was investigated by gas-phase electron diffraction with mass spectrometric control of vapor composition. Two conformers of C 4h symmetry and three conformers of C s symmetry are predicted by quantum chemical calculations using the hybrid DFT method UB3LYP with 6-31G and cc-pVTZ basis sets. According to the relative energies at the temperature of GED experiments (436°C), the two C 4h symmetric conformers occur in 1.1 and 2.3 % abundance in the gas phase. The highest mole fraction (66.6 %) and lowest R-factor (4.25 %) correspond to one of the C s symmetric conformers; however, the two C 4h symmetric models cannot be disproved by the Hamilton R-factor ratio test. The GED structural data of the three models mentioned reliably confirm approximate local D 4h symmetry of the phthalocyanine ligand core.

Some peculiarities of metal exchange reactions in porphyrin and phthalocyanine complexes

Kinetics of metal exchange reaction Cd(II) → Zn(II) and Cd(II) → Cu(II) in Cd complexes with tetraphenylporphyrin in DMSO is studied. Reaction with Cu(II) nitrate occurs in both cases more vigorously as compared to that with Zn(II) nitrate. Conditions for metal exchange reactions are studied depending on the nature of metal porphyrinate, a salt (nitrates, acetates, and chlorides of Zn(II), Cu(II), and Co(II), and of organic solvent (DMSO, CH 3CN). It is shown that Zn(II) complexes with nonplanar porphyrins do not show metal exchange Zn(II) → Cu(II) or Zn(II) → Co(II) under mild conditions in DMSO and CH3CN.