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Molecule
9-(4′-Biphenylyl)-10-Bromoanthracene
CAS: 400607-05-8 · C26H17Br
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 400607-05-8
- Molecular Formula
- C26H17Br
- Molecular Mass
- 409.33 g/mol
Identifiers
CAS Registry Number
400607-05-8
SMILES
Brc1c2ccccc2c(-c2ccc(-c3ccccc3)cc2)c2ccccc12
InChI Key
VCJIOUBBOCVHPE-UHFFFAOYSA-N
InChI
InChI=1S/C26H17Br/c27-26-23-12-6-4-10-21(23)25(22-11-5-7-13-24(22)26)20-16-14-19(15-17-20)18-8-2-1-3-9-18/h1-17H
Names and Synonyms
- 9-(4′-Biphenylyl)-10-Bromoanthracene Synonym
- Anthracene, 9-[1,1′-biphenyl]-4-yl-10-bromo- Synonym
- 9-[1,1′-Biphenyl]-4-yl-10-bromoanthracene Synonym
- 9-(4′-Biphenylyl)-10-bromoanthracene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 409.33 g/mol | CAS Common Chemistry |
| 409.3260000000001 g/mol | RDKit | |
| 409.326 g/mol | RDKit | |
| Canonical SMILES | BrC=1C=2C=CC=CC2C(C=3C=CC(=CC3)C=4C=CC=CC4)=C5C=CC=CC15 | CAS Common Chemistry |
| InChI | InChI=1S/C26H17Br/c27-26-23-12-6-4-10-21(23)25(22-11-5-7-13-24(22)26)20-16-14-19(15-17-20)18-8-2-1-3-9-18/h1-17H | CAS Common Chemistry |
| InChI Key | InChIKey=VCJIOUBBOCVHPE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 9-(4′-Biphenylyl)-10-bromoanthracene | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 8.089500000000005 | RDKit |
| 8.0895 | RDKit | |
| Molar Refractivity | 120.026 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 408.05136264400005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 409.33 g/mol. Edit any field — others recompute live.
