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4-[3,5-Bis(1,1-Dimethylethyl)-4-Oxo-2,5-Cyclohexadien-1-Ylidene]-2,6-Bis(1,1-Dimethylethyl)-2,5-Cyclohexadien-1-One
CAS: 2455-14-3 | C28H40O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2455-14-3
Molecular Formula:
C28H40O2
Molecular Mass:
408.63 g/mol
Names and Synonyms:
4-[3,5-Bis(1,1-Dimethylethyl)-4-Oxo-2,5-Cyclohexadien-1-Ylidene]-2,6-Bis(1,1-Dimethylethyl)-2,5-Cyclohexadien-1-One
2,5-Cyclohexadien-1-one, 4-[3,5-bis(1,1-dimethylethyl)-4-oxo-2,5-cyclohexadien-1-ylidene]-2,6-bis(1,1-dimethylethyl)-
[Bi-2,5-cyclohexadien-1-ylidene]-4,4′-dione, 3,3′,5,5′-tetra-tert-butyl-
Diphenoquinone, 3,3′,5,5′-tetra-tert-butyl-
4-[3,5-Bis(1,1-dimethylethyl)-4-oxo-2,5-cyclohexadien-1-ylidene]-2,6-bis(1,1-dimethylethyl)-2,5-cyclohexadien-1-one
3,3′,5,5′-Tetra-tert-butyl-4,4′-diphenoquinone
3,3′,5,5′-Tetra-tert-butyldiphenoquinone
Tetra-tert-butyldiphenoquinone
NSC 14478
3,5,3′,5′-Tetra-tert-butyldiphenoquinone
3,3′,5,5′-Tetra-tert-butyl-4,4′-diphenoquinone
2,6-Ditert-butyl-4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-dien-1-one
Identifiers:
SMILES:
CC(C)(C)C1=CC(=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)C=C(C(C)(C)C)C1=O
InChI:
InChI=1S/C28H40O2/c1-25(2,3)19-13-17(14-20(23(19)29)26(4,5)6)18-15-21(27(7,8)9)24(30)22(16-18)28(10,11)12/h13-16H,1-12H3
Key Properties
Melting Point
240 °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 | 408.63 g/mol | CAS Common Chemistry |
| 408.62600000000015 g/mol | RDKit | |
| 408.30283052 g/mol | RDKit | |
| Canonical SMILES | O=C1C(=CC(C=C1C(C)(C)C)=C2C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C28H40O2/c1-25(2,3)19-13-17(14-20(23(19)29)26(4,5)6)18-15-21(27(7,8)9)24(30)22(16-18)28(10,11)12/h13-16H,1-12H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GQIGHOCYKUBBOE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 240 °C | CAS Common Chemistry |
| Name | 4-[3,5-Bis(1,1-dimethylethyl)-4-oxo-2,5-cyclohexadien-1-ylidene]-2,6-bis(1,1-dimethylethyl)-2,5-cyclohexadien-1-one | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 7.338400000000008 | RDKit |
| Molar Refractivity | 127.19200000000008 | RDKit |
