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Molecule
9-Bromo-10-[1,1′:3′,1′′-Terphenyl]-5′-Ylanthracene
CAS: 474688-74-9 · C32H21Br
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 474688-74-9
- Molecular Formula
- C32H21Br
- Molecular Mass
- 485.42 g/mol
Identifiers
CAS Registry Number
474688-74-9
SMILES
Brc1c2ccccc2c(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)c2ccccc12
InChI Key
BQYDXENQXPPQLP-UHFFFAOYSA-N
InChI
InChI=1S/C32H21Br/c33-32-29-17-9-7-15-27(29)31(28-16-8-10-18-30(28)32)26-20-24(22-11-3-1-4-12-22)19-25(21-26)23-13-5-2-6-14-23/h1-21H
Names and Synonyms
- 9-Bromo-10-[1,1′:3′,1′′-Terphenyl]-5′-Ylanthracene Synonym
- Anthracene, 9-bromo-10-[1,1′:3′,1′′-terphenyl]-5′-yl- Synonym
- 9-Bromo-10-[1,1′:3′,1′′-terphenyl]-5′-ylanthracene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 485.42 g/mol | CAS Common Chemistry |
| 485.42400000000015 g/mol | RDKit | |
| 485.424 g/mol | RDKit | |
| Canonical SMILES | BrC=1C=2C=CC=CC2C(C3=CC(=CC(=C3)C=4C=CC=CC4)C=5C=CC=CC5)=C6C=CC=CC16 | CAS Common Chemistry |
| InChI | InChI=1S/C32H21Br/c33-32-29-17-9-7-15-27(29)31(28-16-8-10-18-30(28)32)26-20-24(22-11-3-1-4-12-22)19-25(21-26)23-13-5-2-6-14-23/h1-21H | CAS Common Chemistry |
| InChI Key | InChIKey=BQYDXENQXPPQLP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 9-Bromo-10-[1,1′:3′,1′′-terphenyl]-5′-ylanthracene | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 9.756499999999994 | RDKit |
| 9.7565 | RDKit | |
| Molar Refractivity | 145.46199999999976 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 484.08266277200005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 485.42 g/mol. Edit any field — others recompute live.
