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P-Tert-Butylcalix[4]Arene
CAS: 60705-62-6 | C44H56O4
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
60705-62-6
Molecular Formula:
C44H56O4
Molecular Mass:
648.93 g/mol
Names and Synonyms:
P-Tert-Butylcalix[4]Arene
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)-
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-tetra-tert-butyl-
5,11,17,23-Tetrakis(1,1-dimethylethyl)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
Formaldehyde-p-tert-butylphenol cyclic tetramer
5,11,17,23-Tetra-4-tert-butyl-25,26,27,28-tetrahydroxycalix[4]arene
4-tert-Butylcalix[4]arene-25,26,27,28-tetrol
p-tert-Butylcalix[4]arene-25,26,27,28-tetrol
5,11,17,23-Tetra-p-tert-butyl-25,26,27,28-tetrahydroxycalix(4)arene
p-tert-Butylcalix[4]arenetetrol
p-tert-Butylcalix[4]arene
Tetra-p-tert-butyltetracalix[4]arene
5,11,17,23-Tetra-tert-butylcalix[4]arene
4-tert-Butylcalix[4]arene
5,11,17,23-Tetra-tert-butyl-25,26,27,28-tetrahydroxycalix[4]arene
NSC 344251
Tetra-tert-butylcalix[4]arene
tert-Butylcalix[4]arene
25,26,27,28-Tetrahydroxy-p-tert-butylcalix[4]arene
5,11,17,23-Tetra-(t-butyl)-25,26,27,28-tetrahydroxycalix[4]arene
CALX-B 4
5,11,17,23-Tetra(tert-butyl)calix[4]arene-25,26,27,28-tetrol
Identifiers:
SMILES:
CC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1O)C2
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
Key Properties
Melting Point
342.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 648.93 g/mol | CAS Common Chemistry |
| 648.9280000000001 g/mol | RDKit | |
| 648.417860272 g/mol | RDKit | |
| Canonical SMILES | OC=1C2=CC(=CC1CC3=CC(=CC(=C3O)CC=4C=C(C=C(C4O)CC=5C=C(C=C(C5O)C2)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=NVKLTRSBZLYZHK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 342.5 °C | CAS Common Chemistry |
| Name | p-tert-Butylcalix[4]arene | CAS Common Chemistry |
| Heavy Atom Count | 48 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 80.92 Ų | RDKit |
| LogP | 10.375599999999993 | RDKit |
| Molar Refractivity | 198.4511999999994 | RDKit |
