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Pyranthrone
CAS: 128-70-1 | C30H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 128-70-1
- Molecular Formula
- C30H14O2
- Molecular Mass
- 406.44 g/mol
Identifiers
CAS Registry Number
128-70-1
SMILES
O=c1c2ccccc2c2cc3ccc4c(=O)c5ccccc5c5cc6ccc1c2c6c3c45
InChI Key
LLBIOIRWAYBCKK-UHFFFAOYSA-N
InChI
InChI=1S/C30H14O2/c31-29-19-7-3-1-5-17(19)23-13-15-9-12-22-28-24(18-6-2-4-8-20(18)30(22)32)14-16-10-11-21(29)27(23)25(16)26(15)28/h1-14H
Names and Synonyms
- Pyranthrone Common Name
- 8,16-Pyranthrenedione Synonym
- C.I. 59700 Synonym
- Ahcovat Golden Orange G Synonym
- Amanthrene Golden Orange G Synonym
- Benzadone Gold Orange G Synonym
- Calcoloid Golden Orange GD Synonym
- Calcoloid Golden Orange GFD Synonym
- Caledon Gold Orange G Synonym
- Caledon Gold Orange GN Synonym
- Caledon Paper Gold Orange G Synonym
- Caledon Printing Orange G Synonym
- Carbanthrene Golden Orange G Synonym
- Carbanthrene Golden Orange GD Synonym
- Carbanthrene Golden Orange GP Synonym
- Carbanthrene Printing Golden Orange G Synonym
- Cibanone Golden Orange G Synonym
- Cibanone Golden Orange FG Synonym
- C.I. Pigment Orange 40 Synonym
- C.I. Vat Orange 9 Synonym
- Endurol Golden Orange G Synonym
- Fenanthren Golden Orange G Synonym
- Indanthrene Golden Orange G Synonym
- Indanthrene Golden Orange GA Synonym
- Indanthren Golden Orange G Synonym
- Indanthren Golden Orange GLP Synonym
- Indanthren Gold Orange G Synonym
- Mikethrene Gold Orange G Synonym
- Monolite Fast Gold Orange GV Synonym
- Nihonthrene Golden Orange G Synonym
- Nyanthrene Golden Orange G Synonym
- Palanthrene Gold Orange G Synonym
- Paradone Golden Orange G Synonym
- Ponsol Golden Orange G Synonym
- Ponsol Golden Orange GD Synonym
- Pyranthrone Synonym
- Romantrene Golden Orange FG Synonym
- Sandothrene Golden Orange NG Synonym
- Solanthrene Orange J Synonym
- Tinon Golden Orange G Synonym
- Tinon Golden Orange GN Synonym
- Tyrian Golden Orange I-G Synonym
- Mikethren Gold Orange G Synonym
- Indanthrene Gold Orange G Synonym
- Pyranthron Synonym
- Solanthrene Orange F-J Synonym
- C.I. Pigment Orange 41 Synonym
- Caledon Golden Orange G Synonym
- Vat Orange G Synonym
- NSC 5267 Synonym
- NSC 667752 Synonym
- Indanthrene Golden Orange RG Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 406.44 g/mol | CAS Common Chemistry |
| 406.44000000000017 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=CC=CC2C=3C=C4C=CC=5C(=O)C=6C=CC=CC6C7=CC8=CC=C1C3C8=C4C57 | CAS Common Chemistry |
| InChI | InChI=1S/C30H14O2/c31-29-19-7-3-1-5-17(19)23-13-15-9-12-22-28-24(18-6-2-4-8-20(18)30(22)32)14-16-10-11-21(29)27(23)25(16)26(15)28/h1-14H | CAS Common Chemistry |
| InChI Key | InChIKey=LLBIOIRWAYBCKK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pyranthrone | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 8 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 6.792800000000002 | RDKit |
| 6.7928 | RDKit | |
| Molar Refractivity | 135.08199999999994 cm³/mol | RDKit |
| Ring Count | 8 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 406.099379688 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
