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Molecule
Isoviolanthrone
CAS: 128-64-3 · C34H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 128-64-3
- Molecular Formula
- C34H16O2
- Molecular Mass
- 456.50 g/mol
Identifiers
CAS Registry Number
128-64-3
SMILES
O=C1c2ccccc2-c2ccc3c4ccc5c6c(ccc(c7ccc1c2c73)c64)-c1ccccc1C5=O
InChI Key
BSIHWSXXPBAGTC-UHFFFAOYSA-N
InChI
InChI=1S/C34H16O2/c35-33-25-7-3-1-5-17(25)19-9-11-21-24-14-16-28-32-20(18-6-2-4-8-26(18)34(28)36)10-12-22(30(24)32)23-13-15-27(33)31(19)29(21)23/h1-16H
Names and Synonyms
- Isoviolanthrone Common Name
- Benzo[rst]phenanthro[10,1,2-cde]pentaphene-9,18-dione Synonym
- Isoviolanthrone Synonym
- C.I. 60000 Synonym
- Benzadone Violet B Synonym
- Carbanthrene Printing Violet 2R Synonym
- C.I. Vat Violet 10 Synonym
- Isodibenzanthrone Synonym
- Isothrene Synonym
- Paradone Brilliant Violet 2R Synonym
- Paradone Violet B New Synonym
- Romantrene Brilliant Violet F 4R Synonym
- Romantrene Brilliant Violet F 2R Synonym
- Romantrene Brilliant Violet 4R Synonym
- Romantrene Violet 2R Synonym
- Isoviolanthrone A Synonym
- Dinaphtho[1,2,3-cd:1′,2′,3′-lm]perylene-9,18-dione Synonym
- Izodibenzantron Synonym
- NSC 5268 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 456.50 g/mol | CAS Common Chemistry |
| 456.5000000000002 g/mol | RDKit | |
| 456.5 g/mol | RDKit | |
| 458.516 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C=2C=CC=CC2C=3C=CC=4C=5C=CC=6C(=O)C=7C=CC=CC7C8=CC=C(C9=CC=C1C3C94)C5C68 | CAS Common Chemistry |
| InChI | InChI=1S/C34H16O2/c35-33-25-7-3-1-5-17(25)19-9-11-21-24-14-16-28-32-20(18-6-2-4-8-26(18)34(28)36)10-12-22(30(24)32)23-13-15-27(33)31(19)29(21)23/h1-16H | CAS Common Chemistry |
| InChI Key | InChIKey=BSIHWSXXPBAGTC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Isoviolanthrone | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 7 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 8.160000000000004 | RDKit |
| 8.16 | RDKit | |
| Molar Refractivity | 145.38899999999978 cm³/mol | RDKit |
| Ring Count | 9 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 456.115029752 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 = 456.50 g/mol. Edit any field — others recompute live.
