[1(7)]Orthocyclophane-1,3-dione

SpectraBase Compound ID	E1fyY6RTVJZ
InChI	InChI=1S/C49H38O2/c50-48-44-25-11-9-23-42(44)32-40-21-7-5-19-38(40)30-36-17-3-1-15-34(36)29-35-16-2-4-18-37(35)31-39-20-6-8-22-41(39)33-43-24-10-12-26-45(43)49(51)47-28-14-13-27-46(47)48/h1-28H,29-33H2
InChIKey	NBQWHPMWXDOEKV-UHFFFAOYSA-N Google Search
Mol Weight	658.8 g/mol
Molecular Formula	C49H38O2
Exact Mass	658.28718 g/mol

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SpectraBase Spectrum ID	9ymaYv46m4U
Name	[1(7)]Orthocyclophane-1,3-dione
Alternate Name(s)	20,25,30,35-tetrahydro-5H-heptabenzo[a,d,g,j,m,p,s]cyclohenicosene-5,10(15H)-dione
Copyright	Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula	C49H38O2
InChI	InChI=1S/C49H38O2/c50-48-44-25-11-9-23-42(44)32-40-21-7-5-19-38(40)30-36-17-3-1-15-34(36)29-35-16-2-4-18-37(35)31-39-20-6-8-22-41(39)33-43-24-10-12-26-45(43)49(51)47-28-14-13-27-46(47)48/h1-28H,29-33H2
InChIKey	NBQWHPMWXDOEKV-UHFFFAOYSA-N
Molecular Weight	658.841 g/mol
SMILES	C1(c2c(C(c3c(Cc4c(Cc5ccccc5Cc5c(Cc6c(Cc7c1cccc7)cccc6)cccc5)cccc4)cccc3)=O)cccc2)=O
SPLASH	splash10-0a4i-0210009000-fac4c6c07b9e2eae0cbd
Source of Spectrum	J-59-883-17
Wiley ID	1413512