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Molecule
Diphenylbutadiyne
CAS: 886-66-8 · C16H10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 886-66-8
- Molecular Formula
- C16H10
- Molecular Mass
- 202.26 g/mol
Identifiers
CAS Registry Number
886-66-8
SMILES
C(C#Cc1ccccc1)#Cc1ccccc1
InChI Key
HMQFJYLWNWIYKQ-UHFFFAOYSA-N
InChI
InChI=1S/C16H10/c1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16/h1-6,9-12H
Names and Synonyms
- Diphenylbutadiyne Common Name
- Benzene, 1,1′-(1,3-butadiyne-1,4-diyl)bis- Synonym
- Butadiyne, diphenyl- Synonym
- 1,1′-(1,3-Butadiyne-1,4-diyl)bis[benzene] Synonym
- Diphenylbutadiyne Synonym
- Diphenyldiacetylene Synonym
- 1,4-Diphenylbutadiyne Synonym
- 1,4-Diphenyl-1,3-butadiyne Synonym
- Diphenyl-1,3-butadiyne Synonym
- 1,4-Diphenyldiacetylene Synonym
- NSC 529170 Synonym
- (4-Phenylbuta-1,3-diyn-1-yl)benzene Synonym
- 1,1′-Buta-1,3-diyne-1,4-diyldibenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 202.26 g/mol | CAS Common Chemistry |
| 202.256 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Diphenylbutadiyne | CAS Common Chemistry |
| Canonical SMILES | C(C#CC=1C=CC=CC1)#CC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C16H10/c1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16/h1-6,9-12H | CAS Common Chemistry |
| InChI Key | InChIKey=HMQFJYLWNWIYKQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 86-87 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | 1,4-Diphenyl-1,3-butadiyne | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.089800000000001 | RDKit |
| 3.0898 | RDKit | |
| Molar Refractivity | 66.64000000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 202.07825032 g/mol | RDKit |
| Boiling Point | 85-90 °C @ 0.3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 202.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H10.
