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N,N′-(1R,2R)-1,2-Cyclohexanediylbis[2-(Diphenylphosphino)-1-Naphthalenecarboxamide]
CAS: 174810-09-4 | C52H44N2O2P2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
174810-09-4
Molecular Formula:
C52H44N2O2P2
Molecular Mass:
790.88 g/mol
Names and Synonyms:
N,N′-(1R,2R)-1,2-Cyclohexanediylbis[2-(Diphenylphosphino)-1-Naphthalenecarboxamide]
1-Naphthalenecarboxamide, N,N′-(1R,2R)-1,2-cyclohexanediylbis[2-(diphenylphosphino)-
1-Naphthalenecarboxamide, N,N′-1,2-cyclohexanediylbis[2-(diphenylphosphino)-, (1R-trans)-
N,N′-(1R,2R)-1,2-Cyclohexanediylbis[2-(diphenylphosphino)-1-naphthalenecarboxamide]
(1R,2R)-1,2-Bis[[[2-(diphenylphosphino)naphthalen-1-yl]carbonyl]amino]cyclohexane
(R,R)-DACH-naphthyl Trost ligand
Identifiers:
SMILES:
OC(=N[C@@H]1CCCC[C@H]1N=C(O)c1c(P(c2ccccc2)c2ccccc2)ccc2ccccc12)c1c(P(c2ccccc2)c2ccccc2)ccc2ccccc12
InChI:
InChI=1S/C52H44N2O2P2/c55-51(49-43-29-15-13-19-37(43)33-35-47(49)57(39-21-5-1-6-22-39)40-23-7-2-8-24-40)53-45-31-17-18-32-46(45)54-52(56)50-44-30-16-14-20-38(44)34-36-48(50)58(41-25-9-3-10-26-41)42-27-11-4-12-28-42/h1-16,19-30,33-36,45-46H,17-18,31-32H2,(H,53,55)(H,54,56)/t45-,46-/m1/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 790.88 g/mol | CAS Common Chemistry |
| 790.8840000000001 g/mol | RDKit | |
| 790.287801908 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1CCCCC1NC(=O)C=2C=3C=CC=CC3C=CC2P(C=4C=CC=CC4)C=5C=CC=CC5)C=6C=7C=CC=CC7C=CC6P(C=8C=CC=CC8)C=9C=CC=CC9 | CAS Common Chemistry |
| InChI | InChI=1S/C52H44N2O2P2/c55-51(49-43-29-15-13-19-37(43)33-35-47(49)57(39-21-5-1-6-22-39)40-23-7-2-8-24-40)53-45-31-17-18-32-46(45)54-52(56)50-44-30-16-14-20-38(44)34-36-48(50)58(41-25-9-3-10-26-41)42-27-11-4-12-28-42/h1-16,19-30,33-36,45-46H,17-18,31-32H2,(H,53,55)(H,54,56)/t45-,46-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VXFKMKXTPXVEMU-AWSIMMLFSA-N | CAS Common Chemistry |
| Name | N,N′-(1R,2R)-1,2-Cyclohexanediylbis[2-(diphenylphosphino)-1-naphthalenecarboxamide] | CAS Common Chemistry |
| Heavy Atom Count | 58 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 8 | RDKit |
| Topological Polar Surface Area | 65.18 Ų | RDKit |
| LogP | 10.129999999999995 | RDKit |
| Molar Refractivity | 249.68359999999936 | RDKit |
