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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
Names and Synonyms:
Diphenylbutadiyne
Benzene, 1,1′-(1,3-butadiyne-1,4-diyl)bis-
Butadiyne, diphenyl-
1,1′-(1,3-Butadiyne-1,4-diyl)bis[benzene]
Diphenylbutadiyne
Diphenyldiacetylene
1,4-Diphenylbutadiyne
1,4-Diphenyl-1,3-butadiyne
Diphenyl-1,3-butadiyne
1,4-Diphenyldiacetylene
NSC 529170
(4-Phenylbuta-1,3-diyn-1-yl)benzene
1,1′-Buta-1,3-diyne-1,4-diyldibenzene
Identifiers:
SMILES:
C(C#Cc1ccccc1)#Cc1ccccc1
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
Key Properties
Boiling Point
85-90 °C @ Press: 0.3 Torr
CAS Common Chemistry
Melting Point
86-87 °C @ Solvent: Methanol
CAS Common Chemistry
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 | 202.26 g/mol | CAS Common Chemistry |
| 202.256 g/mol | RDKit | |
| 202.07825032 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Diphenylbutadiyne | CAS Common Chemistry |
| Boiling Point | 85-90 °C @ Press: 0.3 Torr | 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 |
| Diphenylbutadiyne | 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 |
| Molar Refractivity | 66.64000000000003 | RDKit |
