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

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ChEBI Name A,D-di-p-benzi[28]hexaphyrin(1.1.1.1.1.1)
ChEBI ID CHEBI:47035
ChEBI ASCII Name A,D-di-p-benzi[28]hexaphyrin(1.1.1.1.1.1)
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula Source
C82H72N4 ChEBI
Net Charge 0
Average Mass 1113.47604
InChI
InChI=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+
InChIKey
LRCARASSIHYXNY-PNIUQBLJSA-N
SMILES
Cc1cc(C)c(c(C)c1)-c1c2ccc(cc2)c(-c2c(C)cc(C)cc2C)c2ccc([nH]2)c(-c2ccccc2)c2ccc(n2)c(-c2c(C)cc(C)cc2C)c2ccc(cc2)c(-c2c(C)cc(C)cc2C)c2ccc([nH]2)c(-c2ccccc2)c2ccc1n2
ChEBI Ontology
Outgoing 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
General Comment
2007-11-08 See: Stepien et al. (2007) Expanded porphyrin with a split personality: a Hückel-Möbius aromaticity switch. Angew. Chem. Int. Ed. 46, 7869-7873. [DOI:10.1002/anie.200700555]
 
Last Modified
27 November 2007

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