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(2S)-1-[(1S)-1-[Bis(3,5-Dimethylphenyl)Phosphino]Ethyl]-2-(Diphenylphosphino)Ferrocene
CAS: 223121-07-1 | C40H40FeP2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
223121-07-1
Molecular Formula:
C40H40FeP2
Molecular Mass:
638.55 g/mol
Names and Synonyms:
(2S)-1-[(1S)-1-[Bis(3,5-Dimethylphenyl)Phosphino]Ethyl]-2-(Diphenylphosphino)Ferrocene
Ferrocene, 1-[(1S)-1-[bis(3,5-dimethylphenyl)phosphino]ethyl]-2-(diphenylphosphino)-, (2S)-
(2S)-1-[(1S)-1-[Bis(3,5-dimethylphenyl)phosphino]ethyl]-2-(diphenylphosphino)ferrocene
Identifiers:
SMILES:
Cc1cc(C)cc(P(c2cc(C)cc(C)c2)[C@@H](C)[c-]2cccc2P(c2ccccc2)c2ccccc2)c1.[Fe+2].c1cc[cH-]c1
InChI:
InChI=1S/C35H35P2.C5H5.Fe/c1-25-19-26(2)22-32(21-25)36(33-23-27(3)20-28(4)24-33)29(5)34-17-12-18-35(34)37(30-13-8-6-9-14-30)31-15-10-7-11-16-31;1-2-4-5-3-1;/h6-24,29H,1-5H3;1-5H;/q2*-1;+2/t29-;;/m0../s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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6
5
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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 | 638.55 g/mol | CAS Common Chemistry |
| 638.5530000000002 g/mol | RDKit | |
| 638.1954620399999 g/mol | RDKit | |
| Canonical SMILES | C=1C=CC(=CC1)P(C=2C=CC=CC2)[C-]34[CH]5=[CH]6[CH]7=C3(C(P(C=8C=C(C=C(C8)C)C)C=9C=C(C=C(C9)C)C)C)[Fe+2]%10%11%12%136754[CH]=%14[CH]%13=[CH]%12[CH-]%11[CH]%14%10 | CAS Common Chemistry |
| InChI | InChI=1S/C35H35P2.C5H5.Fe/c1-25-19-26(2)22-32(21-25)36(33-23-27(3)20-28(4)24-33)29(5)34-17-12-18-35(34)37(30-13-8-6-9-14-30)31-15-10-7-11-16-31;1-2-4-5-3-1;/h6-24,29H,1-5H3;1-5H;/q2*-1;+2/t29-;;/m0../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WXUUGQBFQWHYJL-UJXPALLWSA-N | CAS Common Chemistry |
| Name | (2S)-1-[(1S)-1-[Bis(3,5-dimethylphenyl)phosphino]ethyl]-2-(diphenylphosphino)ferrocene | CAS Common Chemistry |
| Heavy Atom Count | 43 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 8.994280000000003 | RDKit |
| Molar Refractivity | 189.21099999999942 | RDKit |
