{5-[4(e)-(2,3-Dimethoxy-5-methyl-1,4-benzoquinon-3-yl)cyclohex-(e)-yl]-10,15,20-tris(4-methylphenylene)porphyrinato}zinc(II)

SpectraBase Compound ID	QsmZgQVBCl
InChI	InChI=1S/C56H48N4O4.Zn/c1-31-7-13-35(14-8-31)48-40-23-25-42(57-40)49(36-15-9-32(2)10-16-36)44-27-29-46(59-44)51(38-19-21-39(22-20-38)52-54(62)55(63-5)34(4)53(61)56(52)64-6)47-30-28-45(60-47)50(43-26-24-41(48)58-43)37-17-11-33(3)12-18-37;/h7-18,23-30,38-39H,19-22H2,1-6H3;/q-2;+2/b48-40-,48-41-,49-42-,49-44-,50-43-,50-45-,51-46-,51-47-;/t38-,39-;
InChIKey	LCIQPUCQLUUOPG-QGIKDGDKSA-N Google Search
Mol Weight	906.4 g/mol
Molecular Formula	C56H48N4O4Zn
Exact Mass	904.296698 g/mol

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SpectraBase Spectrum ID	8jnLgwDGCwo
Name	{5-[4(e)-(2,3-Dimethoxy-5-methyl-1,4-benzoquinon-3-yl)cyclohex-(e)-yl]-10,15,20-tris(4-methylphenylene)porphyrinato}zinc(II)
Comments	Less than 3 mono-isotopic peaks
Copyright	Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula	C56H48N4O4Zn
InChI	InChI=1S/C56H48N4O4.Zn/c1-31-7-13-35(14-8-31)48-40-23-25-42(57-40)49(36-15-9-32(2)10-16-36)44-27-29-46(59-44)51(38-19-21-39(22-20-38)52-54(62)55(63-5)34(4)53(61)56(52)64-6)47-30-28-45(60-47)50(43-26-24-41(48)58-43)37-17-11-33(3)12-18-37;/h7-18,23-30,38-39H,19-22H2,1-6H3;/q-2;+2/b48-40-,48-41-,49-42-,49-44-,50-43-,50-45-,51-46-,51-47-;/t38-,39-;
InChIKey	LCIQPUCQLUUOPG-QGIKDGDKSA-N
Molecular Weight	906.406 g/mol
SMILES	c12[n]3[Zn][n]4c(c(c5nc(c2-c2ccc(cc2)C)cc5)-c2ccc(cc2)C)ccc4c(c2nc(c(c3cc1)-c1ccc(cc1)C)cc2)[C@]1(CC[C@](C2=C(C(=O)C(=C(C2=O)OC)C)OC)(CC1)[H])[H]
SPLASH	splash10-0udi-0000001009-d2319049aa688c840e13
Source of Spectrum	J-62-8680-37
Synonyms	{5-[4(e)-(2,6-Dimethoxy-5-methyl-1,4-benzoquinon-3-yl)cyclohex-(e)-yl]-10,15,20-tris(4-methylphenylene)porphyrinato}zinc(II)
Wiley ID	1418047