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Molecule
25,26,27,28-Tetrahydroxycalix[4]Arene
CAS: 74568-07-3 · C28H24O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 74568-07-3
- Molecular Formula
- C28H24O4
- Molecular Mass
- 424.50 g/mol
Identifiers
CAS Registry Number
74568-07-3
SMILES
Oc1c2cccc1Cc1cccc(c1O)Cc1cccc(c1O)Cc1cccc(c1O)C2
InChI Key
YPNHVQZZPXPQOS-UHFFFAOYSA-N
InChI
InChI=1S/C28H24O4/c29-25-17-5-1-6-18(25)14-20-8-3-10-22(27(20)31)16-24-12-4-11-23(28(24)32)15-21-9-2-7-19(13-17)26(21)30/h1-12,29-32H,13-16H2
Names and Synonyms
- 25,26,27,28-Tetrahydroxycalix[4]Arene Systematic 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 Synonym
- 25,26,27,28-Tetrahydroxycalix[4]arene Synonym
- Calix[4]arene-25,26,27,28-tetrol Synonym
- Calix[4]arenetetrol Synonym
- Calix[4]arene 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-5,25,26,27-tetrol Synonym
- CALX 4 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-5,17,25,27-tetrol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 424.50 g/mol | CAS Common Chemistry |
| 424.4960000000002 g/mol | RDKit | |
| 424.496 g/mol | RDKit | |
| Canonical SMILES | OC=1C2=CC=CC1CC3=CC=CC(=C3O)CC=4C=CC=C(C4O)CC=5C=CC=C(C5O)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C28H24O4/c29-25-17-5-1-6-18(25)14-20-8-3-10-22(27(20)31)16-24-12-4-11-23(28(24)32)15-21-9-2-7-19(13-17)26(21)30/h1-12,29-32H,13-16H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YPNHVQZZPXPQOS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 313 °C | CAS Common Chemistry |
| Name | 25,26,27,28-Tetrahydroxycalix[4]arene | CAS Common Chemistry |
| Heavy Atom Count | 32 | 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 | 5.185600000000006 | RDKit |
| 5.1856 | RDKit | |
| Molar Refractivity | 123.65120000000002 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 424.16745924799994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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 = 424.50 g/mol. Edit any field — others recompute live.
