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Sodium Ionophore X
CAS: 97600-39-0 | C60H80O12
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
97600-39-0
Molecular Formula:
C60H80O12
Molecular Mass:
993.29 g/mol
Names and Synonyms:
Sodium Ionophore X
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
Pentacyclo[19.3.1.13,7.19,13.115,19]octacosane, acetic acid deriv.
4-tert-Butyl calix[4]arene-O,O′,O′′,O′′′-tetraacetic acid tetraethyl ester
5,11,17,23-Tetra-tert-butyl-25,26,27,28-tetrakis(2-ethoxy-2-oxoethoxy)calix[4]arene
4-tert-Butylcalix[4]arenetetra-O-acetic acid tetraethyl ester
Sodium ionophore X
tert-Butyl calix[4]arenetetraacetic acid tetraethyl ester
CALX-B 4EA
Tetrakis[(4-tert-butyl-2-methylenephenoxy)ethyl acetate]
4-tert-Butylcalix[4]arenetetraacetic acid tetraethyl ester
Identifiers:
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:
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
Key Properties
Melting Point
154-155 °C @ Solvent: Dichloromethane, Methanol
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 | 993.29 g/mol | CAS Common Chemistry |
| 993.2879999999996 g/mol | RDKit | |
| 992.5649780000001 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 |
| Molar Refractivity | 280.3039999999996 | RDKit |
