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Molecule
B-(10-[1,1′-Biphenyl]-4-Yl-9-Anthracenyl)Boronic Acid
CAS: 400607-47-8 · C26H19BO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 400607-47-8
- Molecular Formula
- C26H19BO2
- Molecular Mass
- 374.25 g/mol
Identifiers
CAS Registry Number
400607-47-8
SMILES
OB(O)c1c2ccccc2c(-c2ccc(-c3ccccc3)cc2)c2ccccc12
InChI Key
QIOZCMIWAVEQPN-UHFFFAOYSA-N
InChI
InChI=1S/C26H19BO2/c28-27(29)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/h1-17,28-29H
Names and Synonyms
- B-(10-[1,1′-Biphenyl]-4-Yl-9-Anthracenyl)Boronic Acid Synonym
- Boronic acid, B-(10-[1,1′-biphenyl]-4-yl-9-anthracenyl)- Synonym
- Boronic acid, (10-[1,1′-biphenyl]-4-yl-9-anthracenyl)- Synonym
- B-(10-[1,1′-Biphenyl]-4-yl-9-anthracenyl)boronic acid Synonym
- (10-([1,1′-Biphenyl]-4-yl)anthracen-9-yl)boronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 374.25 g/mol | CAS Common Chemistry |
| 374.24800000000005 g/mol | RDKit | |
| 374.248 g/mol | RDKit | |
| 374.246 g/mol | chempirical lib | |
| Canonical SMILES | OB(O)C=1C=2C=CC=CC2C(C=3C=CC(=CC3)C=4C=CC=CC4)=C5C=CC=CC51 | CAS Common Chemistry |
| InChI | InChI=1S/C26H19BO2/c28-27(29)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/h1-17,28-29H | CAS Common Chemistry |
| InChI Key | InChIKey=QIOZCMIWAVEQPN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | B-(10-[1,1′-Biphenyl]-4-yl-9-anthracenyl)boronic acid | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 5.006800000000004 | RDKit |
| 5.0068 | RDKit | |
| Molar Refractivity | 122.15159999999999 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 374.147810248 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 374.25 g/mol. Edit any field — others recompute live.
