5-[4'-(p-Benzoquinonyl)butyl]-10,15,20-triphenylporphyrine - zinc complexe - Optional[13C NMR] - Chemical Shifts

SpectraBase Compound ID	84IrEAQHJaZ
InChI	InChI=1S/C48H34N4O2.Zn/c53-35-20-29-45(54)34(30-35)18-10-11-19-36-37-21-23-39(49-37)46(31-12-4-1-5-13-31)41-25-27-43(51-41)48(33-16-8-3-9-17-33)44-28-26-42(52-44)47(32-14-6-2-7-15-32)40-24-22-38(36)50-40;/h1-9,12-17,20-30H,10-11,18-19H2;/q-2;+2/b37-36-,38-36-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-;
InChIKey	CRZRFYKJRUWIOS-DIXXSLFLSA-N Google Search
Mol Weight	764.2 g/mol
Molecular Formula	C48H34N4O2Zn
Exact Mass	762.197318 g/mol

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SpectraBase Spectrum ID	Gv6TBT0HZId
Name	5-[4'-(p-Benzoquinonyl)butyl]-10,15,20-triphenylporphyrine - zinc complexe
Comments	Computed using HOSE algorithm
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	762.197318349 u
Formula	C48H34N4O2Zn
InChI	InChI=1S/C48H34N4O2.Zn/c53-35-20-29-45(54)34(30-35)18-10-11-19-36-37-21-23-39(49-37)46(31-12-4-1-5-13-31)41-25-27-43(51-41)48(33-16-8-3-9-17-33)44-28-26-42(52-44)47(32-14-6-2-7-15-32)40-24-22-38(36)50-40;/h1-9,12-17,20-30H,10-11,18-19H2;/q-2;+2/b37-36-,38-36-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-;
InChIKey	CRZRFYKJRUWIOS-DIXXSLFLSA-N
Molecular Weight	764.208 g/mol
SMILES	C1=2N3[Zn]N4C(C(=C5N=C(C2C2=CC=CC=C2)C=C5)C2=CC=CC=C2)=CC=C4C(=C2N=C(C(=C3C=C1)CCCCC1=CC(C=CC1=O)=O)C=C2)C1=CC=CC=C1