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Molecule
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
Identifiers
CAS Registry Number
60705-62-6
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 Key
NVKLTRSBZLYZHK-UHFFFAOYSA-N
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
Names and Synonyms
- P-Tert-Butylcalix[4]Arene Common 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-tetrakis(1,1-dimethylethyl)- Synonym
- 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- Synonym
- 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 Synonym
- Formaldehyde-p-tert-butylphenol cyclic tetramer Synonym
- 5,11,17,23-Tetra-4-tert-butyl-25,26,27,28-tetrahydroxycalix[4]arene Synonym
- 4-tert-Butylcalix[4]arene-25,26,27,28-tetrol Synonym
- p-tert-Butylcalix[4]arene-25,26,27,28-tetrol Synonym
- 5,11,17,23-Tetra-p-tert-butyl-25,26,27,28-tetrahydroxycalix(4)arene Synonym
- p-tert-Butylcalix[4]arenetetrol Synonym
- p-tert-Butylcalix[4]arene Synonym
- Tetra-p-tert-butyltetracalix[4]arene Synonym
- 5,11,17,23-Tetra-tert-butylcalix[4]arene Synonym
- 4-tert-Butylcalix[4]arene Synonym
- 5,11,17,23-Tetra-tert-butyl-25,26,27,28-tetrahydroxycalix[4]arene Synonym
- NSC 344251 Synonym
- Tetra-tert-butylcalix[4]arene Synonym
- tert-Butylcalix[4]arene Synonym
- 25,26,27,28-Tetrahydroxy-p-tert-butylcalix[4]arene Synonym
- 5,11,17,23-Tetra-(t-butyl)-25,26,27,28-tetrahydroxycalix[4]arene Synonym
- CALX-B 4 Synonym
- 5,11,17,23-Tetra(tert-butyl)calix[4]arene-25,26,27,28-tetrol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 648.93 g/mol | CAS Common Chemistry |
| 648.9280000000001 g/mol | RDKit | |
| 648.928 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 |
| 10.3756 | RDKit | |
| 10.74 | chempirical lib | |
| Molar Refractivity | 198.4511999999994 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 648.417860272 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 648.93 g/mol. Edit any field — others recompute live.
