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Molecule
Trost Ligand
CAS: 138517-61-0 · C44H40N2O2P2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 138517-61-0
- Molecular Formula
- C44H40N2O2P2
- Molecular Mass
- 690.76 g/mol
Identifiers
CAS Registry Number
138517-61-0
SMILES
OC(=N[C@@H]1CCCC[C@H]1N=C(O)c1ccccc1P(c1ccccc1)c1ccccc1)c1ccccc1P(c1ccccc1)c1ccccc1
InChI Key
AXMSEDAJMGFTLR-XRSDMRJBSA-N
InChI
InChI=1S/C44H40N2O2P2/c47-43(37-27-13-17-31-41(37)49(33-19-5-1-6-20-33)34-21-7-2-8-22-34)45-39-29-15-16-30-40(39)46-44(48)38-28-14-18-32-42(38)50(35-23-9-3-10-24-35)36-25-11-4-12-26-36/h1-14,17-28,31-32,39-40H,15-16,29-30H2,(H,45,47)(H,46,48)/t39-,40-/m1/s1
Names and Synonyms
- Trost Ligand Synonym
- Benzamide, N,N′-(1R,2R)-1,2-cyclohexanediylbis[2-(diphenylphosphino)- Synonym
- Benzamide, N,N′-1,2-cyclohexanediylbis[2-(diphenylphosphino)-, (1R-trans)- Synonym
- N,N′-(1R,2R)-1,2-Cyclohexanediylbis[2-(diphenylphosphino)benzamide] Synonym
- (R,R)-Trost ligand Synonym
- Trost Ligand Synonym
- (1R,2R)-N,N′-Bis[o-(diphenylphosphino)benzoyl]cyclohexane-1,2-diamine Synonym
- (R,R)-DPPBA Synonym
- (R)-Trost ligand Synonym
- (1R,2R)-1,2-Bis[[2-(diphenylphosphanyl)benzoyl]amino]cyclohexane Synonym
- (1R,2R)-1,2-Bis[[2-(diphenylphosphino)benzoyl]amino]cyclohexane Synonym
- (1R,2R)-(+)-1,2-Diaminocyclohexane-N,N′-bis(2′-diphenylphosphinobenzoyl) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 690.76 g/mol | CAS Common Chemistry |
| 690.7640000000002 g/mol | RDKit | |
| 690.764 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Trost_ligand | CAS Common Chemistry |
| Canonical SMILES | O=C(NC1CCCCC1NC(=O)C=2C=CC=CC2P(C=3C=CC=CC3)C=4C=CC=CC4)C=5C=CC=CC5P(C=6C=CC=CC6)C=7C=CC=CC7 | CAS Common Chemistry |
| InChI | InChI=1S/C44H40N2O2P2/c47-43(37-27-13-17-31-41(37)49(33-19-5-1-6-20-33)34-21-7-2-8-22-34)45-39-29-15-16-30-40(39)46-44(48)38-28-14-18-32-42(38)50(35-23-9-3-10-24-35)36-25-11-4-12-26-36/h1-14,17-28,31-32,39-40H,15-16,29-30H2,(H,45,47)(H,46,48)/t39-,40-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AXMSEDAJMGFTLR-XRSDMRJBSA-N | CAS Common Chemistry |
| Melting Point | 136-139 °C @ Solvent: Acetonitrile | CAS Common Chemistry |
| Name | Trost Ligand | CAS Common Chemistry |
| Trost ligand | CAS Common Chemistry | |
| Heavy Atom Count | 50 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 65.18 Ų | RDKit |
| LogP | 7.823600000000008 | RDKit |
| 7.8236 | RDKit | |
| 8.2 | chempirical lib | |
| Molar Refractivity | 214.67159999999942 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1364 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 690.25650178 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
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| Shift (ppm) | DEPT | Assignment |
|---|
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 = 690.76 g/mol. Edit any field — others recompute live.
