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4,4′-(1,4-Phenylenedi-2,1-Ethenediyl)Bis[Benzonitrile]
CAS: 13001-40-6 | C24H16N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13001-40-6
Molecular Formula:
C24H16N2
Molecular Mass:
332.41 g/mol
Names and Synonyms:
4,4′-(1,4-Phenylenedi-2,1-Ethenediyl)Bis[Benzonitrile]
Benzonitrile, 4,4′-(1,4-phenylenedi-2,1-ethenediyl)bis-
Benzonitrile, 4,4′-(p-phenylenedivinylene)di-
4,4′-(1,4-Phenylenedi-2,1-ethenediyl)bis[benzonitrile]
1,4-Bis(p-cyanostyryl)benzene
C.I. Fluorescent Brightener 199
Palanil Brilliant White R
Fluorescent Brightener 199
C.I. 40705
1,4-Bis(4-cyanostyryl)benzene
Ultraphor RN
Blankophor ER
4,4′-(p-Phenylenediethene-2,1-diyl)bisbenzonitrile
Identifiers:
SMILES:
N#Cc1ccc(C=Cc2ccc(C=Cc3ccc(C#N)cc3)cc2)cc1
InChI:
InChI=1S/C24H16N2/c25-17-23-13-9-21(10-14-23)7-5-19-1-2-20(4-3-19)6-8-22-11-15-24(18-26)16-12-22/h1-16H
Key Properties
Melting Point
278-279 °C
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 | 332.41 g/mol | CAS Common Chemistry |
| 332.406 g/mol | RDKit | |
| 332.131348512 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(C=C1)C=CC2=CC=C(C=CC3=CC=C(C#N)C=C3)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C24H16N2/c25-17-23-13-9-21(10-14-23)7-5-19-1-2-20(4-3-19)6-8-22-11-15-24(18-26)16-12-22/h1-16H | CAS Common Chemistry |
| InChI Key | InChIKey=KIAAMJMIIHTGBH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 278-279 °C | CAS Common Chemistry |
| Name | 4,4′-(1,4-Phenylenedi-2,1-ethenediyl)bis[benzonitrile] | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 47.58 Ų | RDKit |
| LogP | 5.7707600000000046 | RDKit |
| Molar Refractivity | 106.612 | RDKit |
