5,11,17,23-Tetra-tert-butyl-25,26,27,28-Tetrakis[(2-pyridylmethyl)oxy]calix[4]arene,1,3-Alternate and partial Cone Conformer

SpectraBase Compound ID	AYPjetxo9i7
InChI	InChI=1S/C68H76N4O4/c1-65(2,3)53-33-45-29-47-35-54(66(4,5)6)37-49(62(47)74-42-58-22-14-18-26-70-58)31-51-39-56(68(10,11)12)40-52(64(51)76-44-60-24-16-20-28-72-60)32-50-38-55(67(7,8)9)36-48(63(50)75-43-59-23-15-19-27-71-59)30-46(34-53)61(45)73-41-57-21-13-17-25-69-57/h13-28,33-40H,29-32,41-44H2,1-12H3
InChIKey	FHXDMUBBDUJJMH-UHFFFAOYSA-N Google Search
Mol Weight	1013.4 g/mol
Molecular Formula	C68H76N4O4
Exact Mass	1012.586657 g/mol

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SpectraBase Spectrum ID	1m38CrBk5VI
Name	5,11,17,23-Tetra-tert-butyl-25,26,27,28-Tetrakis[(2-pyridylmethyl)oxy]calix[4]arene,1,3-Alternate and partial Cone Conformer
Alternate Name(s)	5,11,17,23-Tetra-tert-butyl-25,26,27,28-tetrakis[(2-pyridylmethyl)oxy]calix[4]arene,cone conformer 2-({[5,11,17,23-tetra-tert-butyl-26,27,28-tris(pyridin-2-ylmethoxy)pentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(25),3,5,7(28),9,11,13(27),15(26),16,18,21,23-dodecaen-25-yl]oxy}methyl)pyridine
CAS Registry Number	139683-31-1
Copyright	Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula	C68H76N4O4
InChI	InChI=1S/C68H76N4O4/c1-65(2,3)53-33-45-29-47-35-54(66(4,5)6)37-49(62(47)74-42-58-22-14-18-26-70-58)31-51-39-56(68(10,11)12)40-52(64(51)76-44-60-24-16-20-28-72-60)32-50-38-55(67(7,8)9)36-48(63(50)75-43-59-23-15-19-27-71-59)30-46(34-53)61(45)73-41-57-21-13-17-25-69-57/h13-28,33-40H,29-32,41-44H2,1-12H3
InChIKey	FHXDMUBBDUJJMH-UHFFFAOYSA-N
Molecular Weight	1013.380 g/mol
SMILES	c12c(c(Cc3c(c(Cc4c(c(Cc5c(c(C2)cc(c5)C(C)(C)C)OCc2ncccc2)cc(c4)C(C)(C)C)OCc2ncccc2)cc(c3)C(C)(C)C)OCc2ncccc2)cc(c1)C(C)(C)C)OCc1ncccc1
SPLASH	splash10-0259-0000001294-80fa1c15dd2a416d0d9a
Source of Spectrum	J-57-2620-2
Wiley ID	1418426