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CHEBI:50285 - sapphyrin PCI-2000

ChEBI IDCHEBI:50285
ChEBI Namesapphyrin PCI-2000
Stars
Last Modified17 July 2008
SubmitterKirill Degtyarenko
DownloadsMolfile
FormulaC44H57N5O2
Net Charge0
Average Mass687.973
Monoisotopic Mass687.45123
SMILESCCc1c(CC)c2nc1cc1nc(cc3nc(cc4nc(cc5nc2c(CC)c5CC)C(C)=C4CCCO)c(CC)c3CC)C(CCCO)=C1C
InChIInChI=1S/C44H57N5O2/c1-9-27-28(10-2)38-24-42-34(18-16-20-51)26(8)36(46-42)22-40-30(12-4)32(14-6)44(49-40)43-31(13-5)29(11-3)39(48-43)21-35-25(7)33(17-15-19-50)41(45-35)23-37(27)47-38/h21-24,47-51H,9-20H2,1-8H3/b35-21-,36-22-,37-23-,38-24-,39-21-,40-22-,41-23-,42-24-,44-43-
InChIKeyNFNGZBCPFBLZOS-AGQGTFHDSA-N
ChEBI Ontology
Outgoing Relation(s)
sapphyrin PCI-2000 (CHEBI:50285) is a substituted sapphyrin (CHEBI:50287)
Incoming Relation(s)
sapphyrin PCI-2051 (CHEBI:50288) has functional parent sapphyrin PCI-2000 (CHEBI:50285)
IUPAC Name 
3,3'-[(6Z,11Z,15Z,20Z)-3,4,13,14,23,24-hexaethyl-8,19-dimethyl-25,26,27,28,29-pentaazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(24),2,4,6,8,10(28),11,13,15,17(26),18,20,22-tridecaene-9,18-diyl]dipropan-1-ol
Registry NumbersSources
Beilstein:8822047Beilstein