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16,17-Dihydroxyanthra[9,1,2-Cde]Benzo[Rst]Pentaphene-5,10-Dione
CAS: 128-59-6 | C34H16O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
128-59-6
Molecular Formula:
C34H16O4
Molecular Mass:
488.50 g/mol
Names and Synonyms:
16,17-Dihydroxyanthra[9,1,2-Cde]Benzo[Rst]Pentaphene-5,10-Dione
Anthra[9,1,2-cde]benzo[rst]pentaphene-5,10-dione, 16,17-dihydroxy-
Violanthrone, 16,17-dihydroxy-
16,17-Dihydroxyanthra[9,1,2-cde]benzo[rst]pentaphene-5,10-dione
16,17-Dihydroxydibenzanthrone
16,17-Dihydroxyviolanthrone
NSC 23126
Identifiers:
SMILES:
O=C1c2ccccc2-c2cc(O)c3c4c(O)cc5c6c(ccc(c7ccc1c2c73)c64)C(=O)c1ccccc1-5
InChI:
InChI=1S/C34H16O4/c35-25-13-23-15-5-1-3-7-19(15)33(37)21-11-9-17-18-10-12-22-28-24(16-6-2-4-8-20(16)34(22)38)14-26(36)32(30(18)28)31(25)29(17)27(21)23/h1-14,35-36H
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 | 488.50 g/mol | CAS Common Chemistry |
| 488.4980000000003 g/mol | RDKit | |
| 488.10485899199995 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=CC=CC2C=3C=C(O)C=4C5=C(O)C=C6C=7C=CC=CC7C(=O)C=8C=CC(C9=CC=C1C3C94)=C5C86 | CAS Common Chemistry |
| InChI | InChI=1S/C34H16O4/c35-25-13-23-15-5-1-3-7-19(15)33(37)21-11-9-17-18-10-12-22-28-24(16-6-2-4-8-20(16)34(22)38)14-26(36)32(30(18)28)31(25)29(17)27(21)23/h1-14,35-36H | CAS Common Chemistry |
| InChI Key | InChIKey=MGYICCKROPVHMA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 16,17-Dihydroxyanthra[9,1,2-cde]benzo[rst]pentaphene-5,10-dione | CAS Common Chemistry |
| Heavy Atom Count | 38 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 7 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 7.571200000000005 | RDKit |
| Molar Refractivity | 148.71859999999984 | RDKit |
