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Molecule
2,2′-[(1S,2S)-1,2-Cyclohexanediylbis[(E)-Nitrilomethylidyne]]Bis[4,6-Bis(1,1-Dimethylethyl)Phenol
CAS: 135616-36-3 · C36H54N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 135616-36-3
- Molecular Formula
- C36H54N2O2
- Molecular Mass
- 546.84 g/mol
Identifiers
CAS Registry Number
135616-36-3
SMILES
CC(C)(C)c1cc(/C=N/[C@H]2CCCC[C@@H]2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
InChI Key
FYNXDGNCEBQLGC-GTHUDTLPSA-N
InChI
InChI=1S/C36H54N2O2/c1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12/h17-22,29-30,39-40H,13-16H2,1-12H3/b37-21+,38-22+/t29-,30-/m0/s1
Names and Synonyms
- 2,2′-[(1S,2S)-1,2-Cyclohexanediylbis[(E)-Nitrilomethylidyne]]Bis[4,6-Bis(1,1-Dimethylethyl)Phenol Systematic Name
- Phenol, 2,2′-[(1S,2S)-1,2-cyclohexanediylbis[(E)-nitrilomethylidyne]]bis[4,6-bis(1,1-dimethylethyl)- Synonym
- Phenol, 2,2′-[1,2-cyclohexanediylbis(nitrilomethylidyne)]bis[4,6-bis(1,1-dimethylethyl)-, [1S-[1α(E),2β(E)]]- Synonym
- 2,2′-[(1S,2S)-1,2-Cyclohexanediylbis[(E)-nitrilomethylidyne]]bis[4,6-bis(1,1-dimethylethyl)phenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 546.84 g/mol | CAS Common Chemistry |
| 546.8400000000003 g/mol | RDKit | |
| Canonical SMILES | OC1=C(C=NC2CCCCC2N=CC=3C=C(C=C(C3O)C(C)(C)C)C(C)(C)C)C=C(C=C1C(C)(C)C)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C36H54N2O2/c1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12/h17-22,29-30,39-40H,13-16H2,1-12H3/b37-21+,38-22+/t29-,30-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FYNXDGNCEBQLGC-GTHUDTLPSA-N | CAS Common Chemistry |
| Melting Point | 206-207 °C | CAS Common Chemistry |
| Name | 2,2′-[(1S,2S)-1,2-Cyclohexanediylbis[(E)-nitrilomethylidyne]]bis[4,6-bis(1,1-dimethylethyl)phenol | CAS Common Chemistry |
| Heavy Atom Count | 40 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 65.18 Ų | RDKit |
| LogP | 9.137 | RDKit |
| 9.51 | chempirical lib | |
| Molar Refractivity | 172.24559999999954 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6111 | RDKit |
| 0.61 | chempirical lib | |
| Exact Mass | 546.4185289679999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 546.84 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C36H54N2O2.
