4-t-Butyl-calyx[4]arene-derivative

SpectraBase Compound ID	8vTiY5zkKG5
InChI	InChI=1S/C56H69BrO6/c1-53(2,3)44-24-36-20-40-28-46(55(7,8)9)30-42-22-38-26-45(54(4,5)6)27-39(50(38)59)23-43-31-47(56(10,11)12)29-41(21-37(25-44)49(36)58)52(43)63-19-17-61-33-35-15-13-14-34(48(35)57)32-60-16-18-62-51(40)42/h13-15,24-31,58-59H,16-23,32-33H2,1-12H3
InChIKey	OUAZLLGGMNJBFA-UHFFFAOYSA-N Google Search
Mol Weight	918.1 g/mol
Molecular Formula	C56H69BrO6
Exact Mass	916.427753 g/mol

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SpectraBase Spectrum ID	KQgRGp0usvB
Name	4-t-Butyl-calyx[4]arene-derivative
Copyright	Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula	C56H69BrO6
InChI	InChI=1S/C56H69BrO6/c1-53(2,3)44-24-36-20-40-28-46(55(7,8)9)30-42-22-38-26-45(54(4,5)6)27-39(50(38)59)23-43-31-47(56(10,11)12)29-41(21-37(25-44)49(36)58)52(43)63-19-17-61-33-35-15-13-14-34(48(35)57)32-60-16-18-62-51(40)42/h13-15,24-31,58-59H,16-23,32-33H2,1-12H3
InChIKey	OUAZLLGGMNJBFA-UHFFFAOYSA-N
Molecular Weight	918.066 g/mol
SMILES	Oc1c2cc(cc1Cc1c3c(Cc4c(c(Cc5c(c(C2)cc(c5)C(C)(C)C)OCCOCc2c(c(ccc2)COCCO3)Br)cc(c4)C(C)(C)C)O)cc(c1)C(C)(C)C)C(C)(C)C
SPLASH	splash10-014i-0100000009-2acad18cc5c7c4919f1f
Wiley ID	1490843