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Molecule
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
Identifiers
CAS Registry Number
5112-95-8
SMILES
C(#CP(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1
InChI Key
FOWZHJNBFVLJGP-UHFFFAOYSA-N
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
Names and Synonyms
- Bis(Diphenylphosphino)Acetylene Common Name
- Phosphine, 1,1′-(1,2-ethynediyl)bis[1,1-diphenyl- Synonym
- Phosphine, ethynylenebis[diphenyl- Synonym
- Phosphine, 1,2-ethynediylbis[diphenyl- Synonym
- 1,1′-(1,2-Ethynediyl)bis[1,1-diphenylphosphine] Synonym
- Bis(diphenylphosphino)acetylene Synonym
- Bis(diphenylphosphino)ethyne Synonym
- 1,2-Bis(diphenylphosphino)acetylene Synonym
- 1,2-Bis(diphenylphosphino)ethyne Synonym
- ((Diphenylphosphino)ethynyl)diphenylphosphine Synonym
- NSC 164872 Synonym
- 2-Diphenylphosphanylethynyl(diphenyl)phosphane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 394.39 g/mol | CAS Common Chemistry |
| 394.39400000000006 g/mol | RDKit | |
| 394.394 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 |
| 5.1706 | RDKit | |
| 5.35 | chempirical lib | |
| Molar Refractivity | 125.92 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 394.1040239 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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.
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MW = 394.39 g/mol. Edit any field — others recompute live.
