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Heptacyclo[32.2.2.2(4,7).2(10,13).2(16,19).2(22,25).2(28,31)]octatetraconta-2,4,6,10,12,14,16,18,22,24,26,28,30,34,36,37,39,41,43,45,47-heneicosaene-8,20,32-triyne, (Z,Z,Z)-
SpectraBase Compound ID BohsTevUIhI
InChI InChI=1S/C48H30/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/h1-26,31-34H/b26-25-,32-31-,34-33-
InChIKey QBGLWMXFWAGUFX-WTSTUYMSSA-N
Mol Weight 606.8 g/mol
Molecular Formula C48H30
Exact Mass 606.234751 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID IqRwcIadPWo
Name Heptacyclo[32.2.2.2(4,7).2(10,13).2(16,19).2(22,25).2(28,31)]octatetraconta-2,4,6,10,12,14,16,18,22,24,26,28,30,34,36,37,39,41,43,45,47-heneicosaene-8,20,32-triyne, (Z,Z,Z)-
CAS Registry Number 84907-58-4
Comments Less than 3 mono-isotopic peaks
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C48H30
InChI InChI=1S/C48H30/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/h1-26,31-34H/b26-25-,32-31-,34-33-
InChIKey QBGLWMXFWAGUFX-WTSTUYMSSA-N
Molecular Weight 606.768 g/mol
SMILES C1#Cc2ccc(\C=C/c3ccc(C#Cc4ccc(cc4)\C=C/c4ccc(C#Cc5ccc(\C=C/c6ccc1cc6)cc5)cc4)cc3)cc2
SPLASH splash10-0a4i-0000009000-401334d237d59c343626
Source of Spectrum SB-36-659-0
Synonyms heptacyclo[32.2.2.2(4,7).2(10,13).2(16,19).2(22,25).2(28,31)]octatetraconta-1(36),2,4,6,10,12,14,16,18,22,24,26,28,30,34,37,39,41,43,45,47-henicosaene-8,20,32-triyne [2(6)]paracyclophanetrienetriyne
Wiley ID 1410650