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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 Weight:
406.44000000000017 g/mol
Names and Synonyms:
Pyranthrone
Common Name
Indanthrene Golden Orange RG
Synonym
NSC 667752
Synonym
NSC 5267
Synonym
Vat Orange G
Synonym
Caledon Golden Orange G
Synonym
C.I. Pigment Orange 41
Synonym
Solanthrene Orange F-J
Synonym
Pyranthron
Synonym
Indanthrene Gold Orange G
Synonym
Mikethren Gold Orange G
Synonym
Tyrian Golden Orange I-G
Synonym
Tinon Golden Orange GN
Synonym
Tinon Golden Orange G
Synonym
Solanthrene Orange J
Synonym
Sandothrene Golden Orange NG
Synonym
Romantrene Golden Orange FG
Synonym
Pyranthrone
Synonym
Ponsol Golden Orange GD
Synonym
Ponsol Golden Orange G
Synonym
Paradone Golden Orange G
Synonym
Palanthrene Gold Orange G
Synonym
Nyanthrene Golden Orange G
Synonym
Nihonthrene Golden Orange G
Synonym
Monolite Fast Gold Orange GV
Synonym
Mikethrene Gold Orange G
Synonym
Indanthren Gold Orange G
Synonym
Indanthren Golden Orange GLP
Synonym
Indanthren Golden Orange G
Synonym
Indanthrene Golden Orange GA
Synonym
Indanthrene Golden Orange G
Synonym
Fenanthren Golden Orange G
Synonym
Endurol Golden Orange G
Synonym
C.I. Vat Orange 9
Synonym
C.I. Pigment Orange 40
Synonym
Cibanone Golden Orange FG
Synonym
Cibanone Golden Orange G
Synonym
Carbanthrene Printing Golden Orange G
Synonym
Carbanthrene Golden Orange GP
Synonym
Carbanthrene Golden Orange GD
Synonym
Carbanthrene Golden Orange G
Synonym
Caledon Printing Orange G
Synonym
Caledon Paper Gold Orange G
Synonym
Caledon Gold Orange GN
Synonym
Caledon Gold Orange G
Synonym
Calcoloid Golden Orange GFD
Synonym
Calcoloid Golden Orange GD
Synonym
Benzadone Gold Orange G
Synonym
Amanthrene Golden Orange G
Synonym
Ahcovat Golden Orange G
Synonym
C.I. 59700
Synonym
8,16-Pyranthrenedione
Synonym
Identifiers:
SMILES:
O=c1c2ccccc2c2cc3ccc4c(=O)c5ccccc5c5cc6ccc1c2c6c3c45
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
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 406.44 g/mol | Legacy Database |
| cas-canonical-smile | O=C1C=2C=CC=CC2C=3C=C4C=CC=5C(=O)C=6C=CC=CC6C7=CC8=CC=C1C3C8=C4C57 None | Legacy Database |
| cas-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 None | Legacy Database |
| cas-inchi-key | InChIKey=LLBIOIRWAYBCKK-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Pyranthrone None | Legacy Database |
| LogP | 6.792800000000002 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 406.44000000000017 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 406.099379688 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 32 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 8 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 34.14 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 135.08199999999994 | RDKit |