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CHEBI:47035 - A,D-di-p-benzi[28]hexaphyrin(1.1.1.1.1.1)

ChEBI IDCHEBI:47035
ChEBI NameA,D-di-p-benzi[28]hexaphyrin(1.1.1.1.1.1)
Stars
ASCII NameA,D-di-p-benzi[28]hexaphyrin(1.1.1.1.1.1)
Last Modified27 November 2007
SubmitterKirill Degtyarenko
DownloadsMolfile
FormulaC82H72N4
Net Charge0
Average Mass1113.506
Monoisotopic Mass1112.57570
SMILESCc1cc(C)c(/C2=C3\C=CC(=N3)/C(c3ccccc3)=c3/cc/c(n3)=C(\c3c(C)cc(C)cc3C)c3ccc(cc3)/C(c3c(C)cc(C)cc3C)=C3/C=CC(=N3)/C(c3ccccc3)=c3/cc/c(n3)=C(\c3c(C)cc(C)cc3C)c3ccc2cc3)c(C)c1
InChIInChI=1S/C82H72N4/c1-47-39-51(5)73(52(6)40-47)79-61-23-25-62(26-24-61)80(74-53(7)41-48(2)42-54(74)8)70-37-33-67(85-70)78(60-21-17-14-18-22-60)68-34-38-72(86-68)82(76-57(11)45-50(4)46-58(76)12)64-29-27-63(28-30-64)81(75-55(9)43-49(3)44-56(75)10)71-36-32-66(84-71)77(59-19-15-13-16-20-59)65-31-35-69(79)83-65/h13-46,83,86H,1-12H3/b77-65-,77-66-,78-67-,78-68-,79-61-,79-69+,80-62-,80-70+,81-63-,81-71+,82-64-,82-72+
InChIKeyLRCARASSIHYXNY-PNIUQBLJSA-N
ChEBI Ontology
Outgoing Relation(s)
A,D-di-p-benzi[28]hexaphyrin(1.1.1.1.1.1) (CHEBI:47035) is a expanded porphyrin (CHEBI:47884)
IUPAC Name 
(2E,7Z,11E,17E,22Z,26E)-7,22-diphenyl-2,12,17,27-tetrakis(2,4,6-trimethylphenyl)-33,34,37,38-tetraazaheptacyclo[26.2.2.213,16.13,6.18,11.118,21.123,26]octatriaconta-1(30),2,4,6(38),7,9,11,13,15,17,19,21(34),22,24,26,28,31,35-octadecaene