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4-tert-Butylcalix[4]arene

View entire compound with spectra: 1 NMR, 2 FTIR, 1 Raman, and 9 MS (GC)

4-tert-Butylcalix[4]arene
SpectraBase Compound ID Fgwicp8ku5L
InChI InChI=1S/C44H56O4/c1-41(2,3)33-17-25-13-27-19-34(42(4,5)6)21-29(38(27)46)15-31-23-36(44(10,11)12)24-32(40(31)48)16-30-22-35(43(7,8)9)20-28(39(30)47)14-26(18-33)37(25)45/h17-24,45-48H,13-16H2,1-12H3
InChIKey NVKLTRSBZLYZHK-UHFFFAOYSA-N
Mol Weight 648.9 g/mol
Molecular Formula C44H56O4
Exact Mass 648.41786 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 7beUQ17CZDH
Name PENTACYCLO[19.3.1.13,7.19,13.115,19]OCTACOSA-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-DODECAENE-25,26,27,28-TETROL, 5,11,17,23
Alternate Name(s) PENTACYCLO[19.3.1.13,7.19,13.115,19]OCTACOSA-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-DODECAENE-25,26,27,28-TETROL, 5,11,17,23-TETRAKIS(1,1-DIMETHYLETHYL)
Copyright Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
Formula C44H56O4
InChI InChI=1S/C44H56O4/c1-41(2,3)33-17-25-13-27-19-34(42(4,5)6)21-29(38(27)46)15-31-23-36(44(10,11)12)24-32(40(31)48)16-30-22-35(43(7,8)9)20-28(39(30)47)14-26(18-33)37(25)45/h17-24,45-48H,13-16H2,1-12H3
InChIKey NVKLTRSBZLYZHK-UHFFFAOYSA-N
Molecular Weight 648.4164
SMILES Oc1c2cc(cc1Cc1cc(cc(Cc3cc(cc(Cc4c(O)c(C2)cc(C(C)(C)C)c4)c3O)C(C)(C)C)c1O)C(C)(C)C)C(C)(C)C
SPLASH splash10-0002-2531249000-6114966f8707650a22be
Source of Spectrum Chemical Concepts, A Wiley Division, Weinheim, Germany