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(1S)-1-[Bis(1,1-Dimethylethyl)Phosphino]-2-[(1S)-1-[Bis(2-Methylphenyl)Phosphino]Ethyl]Ferrocene
CAS: 849924-77-2 | C34H44FeP2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
849924-77-2
Molecular Formula:
C34H44FeP2
Molecular Mass:
570.52 g/mol
Names and Synonyms:
(1S)-1-[Bis(1,1-Dimethylethyl)Phosphino]-2-[(1S)-1-[Bis(2-Methylphenyl)Phosphino]Ethyl]Ferrocene
Ferrocene, 1-[bis(1,1-dimethylethyl)phosphino]-2-[(1S)-1-[bis(2-methylphenyl)phosphino]ethyl]-, (1S)-
(1S)-1-[Bis(1,1-dimethylethyl)phosphino]-2-[(1S)-1-[bis(2-methylphenyl)phosphino]ethyl]ferrocene
Identifiers:
SMILES:
Cc1ccccc1P(c1ccccc1C)[C@@H](C)[c-]1cccc1P(C(C)(C)C)C(C)(C)C.[Fe+2].c1cc[cH-]c1
InChI:
InChI=1S/C29H39P2.C5H5.Fe/c1-21-15-10-12-18-25(21)30(26-19-13-11-16-22(26)2)23(3)24-17-14-20-27(24)31(28(4,5)6)29(7,8)9;1-2-4-5-3-1;/h10-20,23H,1-9H3;1-5H;/q2*-1;+2/t23-;;/m0../s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
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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 |
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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 | 570.52 g/mol | CAS Common Chemistry |
| 570.5190000000002 g/mol | RDKit | |
| 570.2267621679999 g/mol | RDKit | |
| Canonical SMILES | C=1C=CC(=C(C1)P(C=2C=CC=CC2C)C(C)C34=[CH]5[CH]6=[CH]7[C-]3(P(C(C)(C)C)C(C)(C)C)[Fe+2]89%10%116574[CH]=%12[CH]%11=[CH]%10[CH-]9[CH]%128)C | CAS Common Chemistry |
| InChI | InChI=1S/C29H39P2.C5H5.Fe/c1-21-15-10-12-18-25(21)30(26-19-13-11-16-22(26)2)23(3)24-17-14-20-27(24)31(28(4,5)6)29(7,8)9;1-2-4-5-3-1;/h10-20,23H,1-9H3;1-5H;/q2*-1;+2/t23-;;/m0../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MAQJSOBHAZTNFV-IFUPQEAVSA-N | CAS Common Chemistry |
| Name | (1S)-1-[Bis(1,1-dimethylethyl)phosphino]-2-[(1S)-1-[bis(2-methylphenyl)phosphino]ethyl]ferrocene | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 9.323440000000002 | RDKit |
| Molar Refractivity | 167.09099999999953 | RDKit |
