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Molecule
9,9′-Bianthryl
CAS: 1055-23-8 · C28H18
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1055-23-8
- Molecular Formula
- C28H18
- Molecular Mass
- 354.45 g/mol
Identifiers
CAS Registry Number
1055-23-8
SMILES
c1ccc2c(-c3c4ccccc4cc4ccccc34)c3ccccc3cc2c1
InChI Key
SXGIRTCIFPJUEQ-UHFFFAOYSA-N
InChI
InChI=1S/C28H18/c1-5-13-23-19(9-1)17-20-10-2-6-14-24(20)27(23)28-25-15-7-3-11-21(25)18-22-12-4-8-16-26(22)28/h1-18H
Names and Synonyms
- 9,9′-Bianthryl Synonym
- 9,9′-Bianthracene Synonym
- 9,9′-Bianthryl Synonym
- 9,9′-Dianthracene Synonym
- 9-(9-Anthryl)anthracene Synonym
- 9,9′-Bianthracenyl Synonym
- 9,9′-Bisanthryl Synonym
- 9,9′-Dianthryl Synonym
- NSC 179353 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 354.45 g/mol | CAS Common Chemistry |
| 354.45200000000006 g/mol | RDKit | |
| 354.452 g/mol | RDKit | |
| Canonical SMILES | C=1C=CC=2C(C1)=CC=3C=CC=CC3C2C=4C=5C=CC=CC5C=C6C=CC=CC64 | CAS Common Chemistry |
| InChI | InChI=1S/C28H18/c1-5-13-23-19(9-1)17-20-10-2-6-14-24(20)27(23)28-25-15-7-3-11-21(25)18-22-12-4-8-16-26(22)28/h1-18H | CAS Common Chemistry |
| InChI Key | InChIKey=SXGIRTCIFPJUEQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >360 °C | CAS Common Chemistry |
| Name | 9,9′-Bianthryl | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 7.966400000000005 | RDKit |
| 7.9664 | RDKit | |
| Molar Refractivity | 121.90200000000003 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 354.140850576 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.
External Resources
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MW = 354.45 g/mol. Edit any field — others recompute live.
