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Molecule
Sodium Ionophore X
CAS: 97600-39-0 · C60H80O12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 97600-39-0
- Molecular Formula
- C60H80O12
- Molecular Mass
- 993.29 g/mol
Identifiers
CAS Registry Number
97600-39-0
SMILES
CCOC(=O)COc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCC(=O)OCC)Cc1cc(C(C)(C)C)cc(c1OCC(=O)OCC)Cc1cc(C(C)(C)C)cc(c1OCC(=O)OCC)C2
InChI Key
HZHADWCIBZZJNV-UHFFFAOYSA-N
InChI
InChI=1S/C60H80O12/c1-17-65-49(61)33-69-53-37-21-39-27-46(58(8,9)10)29-41(54(39)70-34-50(62)66-18-2)23-43-31-48(60(14,15)16)32-44(56(43)72-36-52(64)68-20-4)24-42-30-47(59(11,12)13)28-40(55(42)71-35-51(63)67-19-3)22-38(53)26-45(25-37)57(5,6)7/h25-32H,17-24,33-36H2,1-16H3
Names and Synonyms
- Sodium Ionophore X Common Name
- Acetic acid, 2,2′,2′′,2′′′-[[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-tetrayl]tetrakis(oxy)]tetrakis-, tetraethyl ester Synonym
- Pentacyclo[19.3.1.13,7.19,13.115,19]octacosane, acetic acid deriv. Synonym
- 4-tert-Butyl calix[4]arene-O,O′,O′′,O′′′-tetraacetic acid tetraethyl ester Synonym
- 5,11,17,23-Tetra-tert-butyl-25,26,27,28-tetrakis(2-ethoxy-2-oxoethoxy)calix[4]arene Synonym
- 4-tert-Butylcalix[4]arenetetra-O-acetic acid tetraethyl ester Synonym
- Sodium ionophore X Synonym
- tert-Butyl calix[4]arenetetraacetic acid tetraethyl ester Synonym
- CALX-B 4EA Synonym
- Tetrakis[(4-tert-butyl-2-methylenephenoxy)ethyl acetate] Synonym
- 4-tert-Butylcalix[4]arenetetraacetic acid tetraethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 993.29 g/mol | CAS Common Chemistry |
| 993.2879999999996 g/mol | RDKit | |
| 993.288 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)COC=1C2=CC(=CC1CC3=CC(=CC(=C3OCC(=O)OCC)CC=4C=C(C=C(C4OCC(=O)OCC)CC=5C=C(C=C(C5OCC(=O)OCC)C2)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C60H80O12/c1-17-65-49(61)33-69-53-37-21-39-27-46(58(8,9)10)29-41(54(39)70-34-50(62)66-18-2)23-43-31-48(60(14,15)16)32-44(56(43)72-36-52(64)68-20-4)24-42-30-47(59(11,12)13)28-40(55(42)71-35-51(63)67-19-3)22-38(53)26-45(25-37)57(5,6)7/h25-32H,17-24,33-36H2,1-16H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HZHADWCIBZZJNV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 154-155 °C @ Solvent: Dichloromethane, Methanol | CAS Common Chemistry |
| Name | Sodium ionophore X | CAS Common Chemistry |
| Heavy Atom Count | 72 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 142.12 Ų | RDKit |
| LogP | 11.320799999999991 | RDKit |
| 11.3208 | RDKit | |
| Molar Refractivity | 280.3039999999996 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5333 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 992.5649780000001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 993.29 g/mol. Edit any field — others recompute live.
