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Bianthrone
CAS: 434-85-5 | C28H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
434-85-5
Molecular Formula:
C28H16O2
Molecular Mass:
384.43 g/mol
Names and Synonyms:
Bianthrone
9(10H)-Anthracenone, 10-(10-oxo-9(10H)-anthracenylidene)-
[Δ9,9′(10H,10′H)-Bianthracene]-10,10′-dione
Δ10,10′-Bianthrone
10-(10-Oxo-9(10H)-anthracenylidene)-9(10H)-anthracenone
Dehydrodianthrone
Bianthrone
Bisanthrone
BAN
NSC 627656
NSC 89778
Bianthrone A
[9,9′]Bianthracenylidene-10,10′-dione
Identifiers:
SMILES:
O=C1c2ccccc2C(=C2c3ccccc3C(=O)c3ccccc32)c2ccccc21
InChI:
InChI=1S/C28H16O2/c29-27-21-13-5-1-9-17(21)25(18-10-2-6-14-22(18)27)26-19-11-3-7-15-23(19)28(30)24-16-8-4-12-20(24)26/h1-16H
Key Properties
Melting Point
>300 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 384.43 g/mol | CAS Common Chemistry |
| 384.4340000000001 g/mol | RDKit | |
| 384.115029752 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=CC=CC2C(C=3C=CC=CC13)=C4C=5C=CC=CC5C(=O)C=6C=CC=CC64 | CAS Common Chemistry |
| InChI | InChI=1S/C28H16O2/c29-27-21-13-5-1-9-17(21)25(18-10-2-6-14-22(18)27)26-19-11-3-7-15-23(19)28(30)24-16-8-4-12-20(24)26/h1-16H | CAS Common Chemistry |
| InChI Key | InChIKey=MGRRGKWPEVFJSH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >300 °C | CAS Common Chemistry |
| Name | Bianthrone | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 5.782800000000004 | RDKit |
| Molar Refractivity | 117.651 | RDKit |
