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Molecule
4,4′-Bis(5-Methyl-2-Benzoxazolyl)Stilbene
CAS: 2397-00-4 · C30H22N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2397-00-4
- Molecular Formula
- C30H22N2O2
- Molecular Mass
- 442.52 g/mol
Identifiers
CAS Registry Number
2397-00-4
SMILES
Cc1ccc2oc(-c3ccc(C=Cc4ccc(-c5nc6cc(C)ccc6o5)cc4)cc3)nc2c1
InChI Key
OKEZAUMKBWTTCR-UHFFFAOYSA-N
InChI
InChI=1S/C30H22N2O2/c1-19-3-15-27-25(17-19)31-29(33-27)23-11-7-21(8-12-23)5-6-22-9-13-24(14-10-22)30-32-26-18-20(2)4-16-28(26)34-30/h3-18H,1-2H3
Names and Synonyms
- 4,4′-Bis(5-Methyl-2-Benzoxazolyl)Stilbene Synonym
- Benzoxazole, 2,2′-(1,2-ethenediyldi-4,1-phenylene)bis[5-methyl- Synonym
- Benzoxazole, 2,2′-(vinylenedi-p-phenylene)bis[5-methyl- Synonym
- 2,2′-(1,2-Ethenediyldi-4,1-phenylene)bis[5-methylbenzoxazole] Synonym
- p,p′-Bis(5-methyl-2-benzoxazolyl)stilbene Synonym
- 4,4′-Bis(5-methyl-2-benzoxazolyl)stilbene Synonym
- Whitefluor PSN Synonym
- Whitefluor HCS Synonym
- Whitefluor PSN conc Synonym
- KSN (fluorescent brightener) Synonym
- KSN Synonym
- Fluorescent brightener KSN Synonym
- 1,2-Bis(4-(5-methylbenzo[d]oxazol-2-yl)phenyl)ethene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 442.52 g/mol | CAS Common Chemistry |
| 442.5180000000002 g/mol | RDKit | |
| 442.518 g/mol | RDKit | |
| 443.526 g/mol | chempirical lib | |
| Canonical SMILES | N1=C(OC2=CC=C(C=C12)C)C3=CC=C(C=CC4=CC=C(C=C4)C5=NC6=CC(=CC=C6O5)C)C=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C30H22N2O2/c1-19-3-15-27-25(17-19)31-29(33-27)23-11-7-21(8-12-23)5-6-22-9-13-24(14-10-22)30-32-26-18-20(2)4-16-28(26)34-30/h3-18H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OKEZAUMKBWTTCR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4,4′-Bis(5-methyl-2-benzoxazolyl)stilbene | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 52.06 Ų | RDKit |
| LogP | 8.090240000000005 | RDKit |
| 8.0902 | RDKit | |
| Molar Refractivity | 137.2919999999999 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0667 | RDKit |
| Exact Mass | 442.168127944 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 442.52 g/mol. Edit any field — others recompute live.
