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Bis(Diphenylphosphino)Acetylene
CAS: 5112-95-8 | C26H20P2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5112-95-8
Molecular Formula:
C26H20P2
Molecular Mass:
394.39 g/mol
Names and Synonyms:
Bis(Diphenylphosphino)Acetylene
Phosphine, 1,1′-(1,2-ethynediyl)bis[1,1-diphenyl-
Phosphine, ethynylenebis[diphenyl-
Phosphine, 1,2-ethynediylbis[diphenyl-
1,1′-(1,2-Ethynediyl)bis[1,1-diphenylphosphine]
Bis(diphenylphosphino)acetylene
Bis(diphenylphosphino)ethyne
1,2-Bis(diphenylphosphino)acetylene
1,2-Bis(diphenylphosphino)ethyne
((Diphenylphosphino)ethynyl)diphenylphosphine
NSC 164872
2-Diphenylphosphanylethynyl(diphenyl)phosphane
Identifiers:
SMILES:
C(#CP(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1
InChI:
InChI=1S/C26H20P2/c1-5-13-23(14-6-1)27(24-15-7-2-8-16-24)21-22-28(25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20H
Key Properties
Melting Point
86 °C (decomp)
CAS Common Chemistry
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
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 | 394.39 g/mol | CAS Common Chemistry |
| 394.39400000000006 g/mol | RDKit | |
| 394.1040239 g/mol | RDKit | |
| Canonical SMILES | C(#CP(C=1C=CC=CC1)C=2C=CC=CC2)P(C=3C=CC=CC3)C=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C26H20P2/c1-5-13-23(14-6-1)27(24-15-7-2-8-16-24)21-22-28(25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20H | CAS Common Chemistry |
| InChI Key | InChIKey=FOWZHJNBFVLJGP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 86 °C (decomp) | CAS Common Chemistry |
| Name | Bis(diphenylphosphino)acetylene | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.170600000000004 | RDKit |
| Molar Refractivity | 125.92 | RDKit |
