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4,9,18,23,32,37-Hexa(tert-butyl)-45,46,49,50,53,54-Hexathia-3,10,17,24,31,38-hexaazadecacyclo[38.2.2.2(12,15).2(26,29).1(2,5).1(8,11).1(16,19).1(22,25).1(30,33).1(36,39)]tetrapentaconta-1(42),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,43,47,51-tetracosaene

View entire compound with spectra: 1 MS (GC)

4,9,18,23,32,37-Hexa(tert-butyl)-45,46,49,50,53,54-Hexathia-3,10,17,24,31,38-hexaazadecacyclo[38.2.2.2(12,15).2(26,29).1(2,5).1(8,11).1(16,19).1(22,25).1(30,33).1(36,39)]tetrapentaconta-1(42),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,43,47,51-tetracosaene
SpectraBase Compound ID E6UAcxFULiT
InChI InChI=1S/C66H72N6S6/c1-61(2,3)49-43-31-32-44-50(62(4,5)6)68-56(74-44)39-23-25-40(26-24-39)58-70-53(65(13,14)15)47(76-58)35-36-48-54(66(16,17)18)72-60(78-48)42-29-27-41(28-30-42)59-71-52(64(10,11)12)46(77-59)34-33-45-51(63(7,8)9)69-57(75-45)38-21-19-37(20-22-38)55(67-49)73-43/h19-36H,1-18H3/b32-31-,34-33-,36-35-,43-31-,44-32-,45-33-,46-34-,47-35-,48-36-,55-37-,56-39-,57-38-,58-40-,59-41-,60-42-
InChIKey GGCLATFPMZYZCR-UNBVQLJXSA-N
Mol Weight 1141.7 g/mol
Molecular Formula C66H72N6S6
Exact Mass 1140.414273 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID APUOm4Y9FuL
Name 4,9,18,23,32,37-Hexa(tert-butyl)-45,46,49,50,53,54-Hexathia-3,10,17,24,31,38-hexaazadecacyclo[38.2.2.2(12,15).2(26,29).1(2,5).1(8,11).1(16,19).1(22,25).1(30,33).1(36,39)]tetrapentaconta-1(42),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,43,47,51-tetracosaene
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Formula C66H72N6S6
InChI InChI=1S/C66H72N6S6/c1-61(2,3)49-43-31-32-44-50(62(4,5)6)68-56(74-44)39-23-25-40(26-24-39)58-70-53(65(13,14)15)47(76-58)35-36-48-54(66(16,17)18)72-60(78-48)42-29-27-41(28-30-42)59-71-52(64(10,11)12)46(77-59)34-33-45-51(63(7,8)9)69-57(75-45)38-21-19-37(20-22-38)55(67-49)73-43/h19-36H,1-18H3/b32-31-,34-33-,36-35-,43-31-,44-32-,45-33-,46-34-,47-35-,48-36-,55-37-,56-39-,57-38-,58-40-,59-41-,60-42-
InChIKey GGCLATFPMZYZCR-UNBVQLJXSA-N
Molecular Weight 1141.704 g/mol
SMILES c-12nc(C(C)(C)C)c(\C=C/c3c(nc(s3)-c3ccc(cc3)-c3nc(c(s3)\C=C/c3c(nc(s3)-c3ccc(cc3)-c3nc(c(s3)\C=C/c3sc(nc3C(C)(C)C)-c3ccc1cc3)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)s2
SPLASH splash10-0079-1940000300-edcaa86b823060e67f32
Source of Spectrum H-83-1167-16
Synonyms 1(4),3(4),6(4),8(4),1(14),1(34)-Hexa(tert-butyl)-1,3,8,13(2,5),6,11(5,2)-hexathiazola-2,7,12(1,4)-tribenzenacyclopentadecaphan-4,9,14-triene 1(4),3(4),6(4),8(4),11(4),13(4)-hexa-tert-butyl-1,3,8,13(2,5),6,11(5,2)-hexathiazola-2,7,12(1,4)-tribenzenacyclopentadecaphane-4,9,14-triene
Wiley ID 1787510