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Heptacyclo[32.2.2.2(4,7).2(10,13).2(16,19).2(22,25).2(28,31)]octatetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,37,39,41,43,45,47-tetracosaene, (2E,8Z,14Z,20E,26Z,32Z)-
SpectraBase Compound ID 9WfhgIxSk2C
InChI InChI=1S/C48H36/c1-2-38-4-3-37(1)25-26-39-5-7-41(8-6-39)29-30-43-13-15-45(16-14-43)33-34-47-21-23-48(24-22-47)36-35-46-19-17-44(18-20-46)32-31-42-11-9-40(10-12-42)28-27-38/h1-36H/b26-25-,28-27-,30-29-,32-31-,34-33-,36-35-,37-25-,38-27-,39-26-,40-28-,41-29-,42-31-,43-30-,44-32-,45-33-,46-35-,47-34-,48-36-
InChIKey PKZOQHXJMCIQCD-XTOPBTOXSA-N
Mol Weight 612.8 g/mol
Molecular Formula C48H36
Exact Mass 612.281701 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID B08IySorUR6
Name Heptacyclo[32.2.2.2(4,7).2(10,13).2(16,19).2(22,25).2(28,31)]octatetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,37,39,41,43,45,47-tetracosaene, (2E,8Z,14Z,20E,26Z,32Z)-
CAS Registry Number 84907-52-8
Comments Less than 3 mono-isotopic peaks
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C48H36
InChI InChI=1S/C48H36/c1-2-38-4-3-37(1)25-26-39-5-7-41(8-6-39)29-30-43-13-15-45(16-14-43)33-34-47-21-23-48(24-22-47)36-35-46-19-17-44(18-20-46)32-31-42-11-9-40(10-12-42)28-27-38/h1-36H/b26-25-,28-27-,30-29-,32-31-,34-33-,36-35-,37-25-,38-27-,39-26-,40-28-,41-29-,42-31-,43-30-,44-32-,45-33-,46-35-,47-34-,48-36-
InChIKey PKZOQHXJMCIQCD-XTOPBTOXSA-N
Molecular Weight 612.816 g/mol
SMILES c12\C=C/c3ccc(\C=C/c4ccc(\C=C/c5ccc(\C=C/c6ccc(\C=C/c7ccc(\C=C/c(cc2)cc1)cc7)cc6)cc5)cc4)cc3
SPLASH splash10-03di-0000009000-e3d86a65bc88735f58d1
Source of Spectrum SB-36-658-0
Synonyms cis,cis,trans,cis,cis,trans-[2(6)]-paracyclophanehexaene heptacyclo[32.2.2.2(4,7).2(10,13).2(16,19).2(22,25).2(28,31)]octatetraconta-1(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,37,39,41,43,45,47-tetracosaene
Wiley ID 1411110