Nickel(II) tetramethoxyphenylporphyrin CAS#: 39828-57-4; ChemWhat Code: 1489675

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

Product NameNickel(II) tetramethoxyphenylporphyrin
IUPAC Namenickel(2+);5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide
Molecular StructureStructure of Nickel(II) tetramethoxyphenylporphyrin CAS# 39828-57-4
CAS Registry Number 39828-57-4
MDL NumberMFCD07787297
Synonyms39828-57-4
nickel(2+);5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide
WIHHBQHMISDZOC-NHZJRHMYSA-N
Nickel(II)tetramethoxyphenylporphyrin
Nickel, [5,10,15,20-tetrakis(4-methoxyphenyl)-21H,23H-porphinato(2-)-N21,N22,N23,N24]-, (SP-4-1)-
Molecular FormulaC48H36N4NiO4
Molecular Weight791.5
InChIInChI=1S/C48H36N4O4.Ni/c1-53-33-13-5-29(6-14-33)45-37-21-23-39(49-37)46(30-7-15-34(54-2)16-8-30)41-25-27-43(51-41)48(32-11-19-36(56-4)20-12-32)44-28-26-42(52-44)47(40-24-22-38(45)50-40)31-9-17-35(55-3)18-10-31;/h5-28H,1-4H3;/q-2;+2
InChI KeyWIHHBQHMISDZOC-UHFFFAOYSA-N
Isomeric SMILESCOC1=CC=C(C=C1)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C([N-]5)C(=C6C=CC2=N6)C7=CC=C(C=C7)OC)C8=CC=C(C=C8)OC)C=C4)C9=CC=C(C=C9)OC)[N-]3.[Ni+2]  

Physical Data

AppearancePurple powder

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Temperature (NMR Spectroscopy), °C Frequency (NMR Spectroscopy), MHz
Chemical shifts, Spectrum1Hdichloromethane-d2
Chemical shifts, Spectrum1Hchloroform-d125
Chemical shifts, Spectrum13Cchloroform-d125
Chemical shifts, Spectrum1Hchloroform-d126.84500
Description (IR Spectroscopy)
Spectrum
Description (UV/VIS Spectroscopy)Solvent (UV/VIS Spectroscopy)
Absorption maximaH2O, NaOH

Route of Synthesis (ROS)

Route of Synthesis (ROS) of Nickel(II) tetramethoxyphenylporphyrin CAS# 39828-57-4
Route of Synthesis (ROS) of Nickel(II) tetramethoxyphenylporphyrin CAS# 39828-57-4
ConditionsYield
With phenoxathiinyl hexachloroantimonate In dichloromethane at 20℃;

Safety and Hazards

GHS Hazard StatementsNot Classified

Other Data

Shelf Life1 year
Market Price
Druglikeness
Lipinski rules component
Molecular Weight791.528
logP
HBA8
HBD0
Matching Lipinski Rules2
Veber rules component
Polar Surface Area (PSA)43.4
Rotatable Bond (RotB)8
Matching Veber Rules2
Use Pattern
Nickel(II) tetramethoxyphenylporphyrin CAS 39828-57-4 is a metalloporphyrin compound with unique optical, electrochemical, and catalytic properties. Nickel(II) tetramethoxyphenylporphyrin can serve as a catalyst for various oxidation reactions, such as the epoxidation of alkenes and hydroxylation of alkanes. Its high catalytic efficiency makes it valuable in organic synthesis. It can also be used to catalyze reduction reactions, such as hydrogenation and electrochemical reduction reactions.

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