Back to Search
Molecule
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
Identifiers
CAS Registry Number
2455-14-3
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 Key
GQIGHOCYKUBBOE-UHFFFAOYSA-N
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
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 Synonym
- 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)- Synonym
- [Bi-2,5-cyclohexadien-1-ylidene]-4,4′-dione, 3,3′,5,5′-tetra-tert-butyl- Synonym
- Diphenoquinone, 3,3′,5,5′-tetra-tert-butyl- Synonym
- 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 Synonym
- 3,3′,5,5′-Tetra-tert-butyl-4,4′-diphenoquinone Synonym
- 3,3′,5,5′-Tetra-tert-butyldiphenoquinone Synonym
- Tetra-tert-butyldiphenoquinone Synonym
- NSC 14478 Synonym
- 3,5,3′,5′-Tetra-tert-butyldiphenoquinone Synonym
- 3,3′,5,5′-Tetra-tert-butyl-4,4′-diphenoquinone Synonym
- 2,6-Ditert-butyl-4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-dien-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 408.63 g/mol | CAS Common Chemistry |
| 408.62600000000015 g/mol | RDKit | |
| 408.626 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 |
| 7.3384 | RDKit | |
| 7.71 | chempirical lib | |
| Molar Refractivity | 127.19200000000008 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 408.30283052 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 408.63 g/mol. Edit any field — others recompute live.
