{5-[4(e)-(2,3-Dibromo-5-(trifluoromethyl)-1,4-benzoquinon-6-yl)cyclohex-(e)-yl]-10,15,20-tris(4-methylphenylene)porphyrinato}zinc(II)

SpectraBase Compound ID	9hu4ElU37Aj
InChI	InChI=1S/C54H39Br2F3N4O2.Zn/c1-28-4-10-31(11-5-28)44-36-20-22-38(60-36)45(32-12-6-29(2)7-13-32)40-24-26-42(62-40)47(34-16-18-35(19-17-34)48-49(54(57,58)59)53(65)51(56)50(55)52(48)64)43-27-25-41(63-43)46(39-23-21-37(44)61-39)33-14-8-30(3)9-15-33;/h4-15,20-27,34-35H,16-19H2,1-3H3;/q-2;+2/b44-36-,44-37-,45-38-,45-40-,46-39-,46-41-,47-42-,47-43-;/t34-,35-;
InChIKey	UDHRJCRKLOBEFZ-RUNSENEXSA-N Google Search
Mol Weight	1058.1 g/mol
Molecular Formula	C54H39Br2F3N4O2Zn
Exact Mass	1054.068329 g/mol

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SpectraBase Spectrum ID	9Ul9fxkXdNr
Name	{5-[4(e)-(2,3-Dibromo-5-(trifluoromethyl)-1,4-benzoquinon-6-yl)cyclohex-(e)-yl]-10,15,20-tris(4-methylphenylene)porphyrinato}zinc(II)
Comments	Less than 3 mono-isotopic peaks
Copyright	Copyright © 2020-2025 John Wiley & Sons, Inc. All Rights Reserved.
Formula	C54H39Br2F3N4O2Zn
InChI	InChI=1S/C54H39Br2F3N4O2.Zn/c1-28-4-10-31(11-5-28)44-36-20-22-38(60-36)45(32-12-6-29(2)7-13-32)40-24-26-42(62-40)47(34-16-18-35(19-17-34)48-49(54(57,58)59)53(65)51(56)50(55)52(48)64)43-27-25-41(63-43)46(39-23-21-37(44)61-39)33-14-8-30(3)9-15-33;/h4-15,20-27,34-35H,16-19H2,1-3H3;/q-2;+2/b44-36-,44-37-,45-38-,45-40-,46-39-,46-41-,47-42-,47-43-;/t34-,35-;
InChIKey	UDHRJCRKLOBEFZ-RUNSENEXSA-N
Molecular Weight	1058.117 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)Br)Br)C(F)(F)F)(CC1)[H])[H]
SPLASH	splash10-0f6x-4000009000-1774282b6ba81730d0e5
Source of Spectrum	J-62-8680-38
Synonyms	{5-[4(a)-(2,3-Dibromo-5-(trifluoromethyl)-1,4-benzoquinon-6-yl)cyclohex-(e)-yl]-10,15,20-tris(4-methylphenylene)porphyrinato}zinc(II)
Wiley ID	1418518