{5-(4-Ethoxcarbonylbutyl)-10,15,20-triphenylporphyrinato}nickel (II)

SpectraBase Compound ID	HFfYBaD6W6b
InChI	InChI=1S/C45H36N4O2.Ni/c1-2-51-42(50)21-13-12-20-33-34-22-24-36(46-34)43(30-14-6-3-7-15-30)38-26-28-40(48-38)45(32-18-10-5-11-19-32)41-29-27-39(49-41)44(31-16-8-4-9-17-31)37-25-23-35(33)47-37;/h3-11,14-19,22-29H,2,12-13,20-21H2,1H3;/q-2;+4/b34-33-,35-33-,43-36-,43-38-,44-37-,44-39-,45-40-,45-41-;
InChIKey	SPRJMUVQRDYYCW-IKDAXHRTSA-N Google Search
Mol Weight	723.5 g/mol
Molecular Formula	C45H36N4NiO2
Exact Mass	722.219168 g/mol

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SpectraBase Spectrum ID	32JIOshrsQm
Name	{5-(4-Ethoxcarbonylbutyl)-10,15,20-triphenylporphyrinato}nickel (II)
Comments	Less than 3 mono-isotopic peaks
Copyright	Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula	C45H36N4NiO2
InChI	InChI=1S/C45H36N4O2.Ni/c1-2-51-42(50)21-13-12-20-33-34-22-24-36(46-34)43(30-14-6-3-7-15-30)38-26-28-40(48-38)45(32-18-10-5-11-19-32)41-29-27-39(49-41)44(31-16-8-4-9-17-31)37-25-23-35(33)47-37;/h3-11,14-19,22-29H,2,12-13,20-21H2,1H3;/q-2;+4/b34-33-,35-33-,43-36-,43-38-,44-37-,44-39-,45-40-,45-41-;
InChIKey	SPRJMUVQRDYYCW-IKDAXHRTSA-N
Molecular Weight	723.502 g/mol
SMILES	c12[n]3[Ni+2][n]4c(c(c5nc(c2-c2ccccc2)cc5)-c2ccccc2)ccc4c(c2nc(c(c3cc1)CCCCC(=O)OCC)cc2)-c1ccccc1
SPLASH	splash10-00di-0000000900-b20b8cd4263c7a17efd6
Source of Spectrum	F-56-590-12
Wiley ID	855693