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Phosphine, Butylbis(Tricyclo[3.3.1.13,7]Dec-1-Yl)-, Hydriodide (1:1)
CAS: 714951-87-8 | C24H40IP
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
714951-87-8
Molecular Formula:
C24H40IP
Molecular Mass:
486.46 g/mol
Names and Synonyms:
Phosphine, Butylbis(Tricyclo[3.3.1.13,7]Dec-1-Yl)-, Hydriodide (1:1)
Phosphine, butylbis(tricyclo[3.3.1.13,7]dec-1-yl)-, hydriodide (1:1)
Phosphine, butylbis(tricyclo[3.3.1.13,7]dec-1-yl)-, hydriodide
CataCXium A hydroiodide
Identifiers:
SMILES:
CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.I
InChI:
InChI=1S/C24H39P.HI/c1-2-3-4-25(23-11-17-5-18(12-23)7-19(6-17)13-23)24-14-20-8-21(15-24)10-22(9-20)16-24;/h17-22H,2-16H2,1H3;1H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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 | 486.46 g/mol | CAS Common Chemistry |
| 486.4620000000001 g/mol | RDKit | |
| 486.19123591 g/mol | RDKit | |
| Canonical SMILES | I.P(CCCC)(C12CC3CC(CC(C3)C1)C2)C45CC6CC(CC(C6)C4)C5 | CAS Common Chemistry |
| InChI | InChI=1S/C24H39P.HI/c1-2-3-4-25(23-11-17-5-18(12-23)7-19(6-17)13-23)24-14-20-8-21(15-24)10-22(9-20)16-24;/h17-22H,2-16H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=IBXHWLZKSOGUFS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Phosphine, butylbis(tricyclo[3.3.1.13,7]dec-1-yl)-, hydriodide (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 7.824000000000007 | RDKit |
| Molar Refractivity | 123.91600000000008 | RDKit |
