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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
Indanthrene Golden Orange RG
NSC 667752
NSC 5267
Vat Orange G
Caledon Golden Orange G
C.I. Pigment Orange 41
Solanthrene Orange F-J
Pyranthron
Indanthrene Gold Orange G
Mikethren Gold Orange G
Tyrian Golden Orange I-G
Tinon Golden Orange GN
Tinon Golden Orange G
Solanthrene Orange J
Sandothrene Golden Orange NG
Romantrene Golden Orange FG
Pyranthrone
Ponsol Golden Orange GD
Ponsol Golden Orange G
Paradone Golden Orange G
Palanthrene Gold Orange G
Nyanthrene Golden Orange G
Nihonthrene Golden Orange G
Monolite Fast Gold Orange GV
Mikethrene Gold Orange G
Indanthren Gold Orange G
Indanthren Golden Orange GLP
Indanthren Golden Orange G
Indanthrene Golden Orange GA
Indanthrene Golden Orange G
Fenanthren Golden Orange G
Endurol Golden Orange G
C.I. Vat Orange 9
C.I. Pigment Orange 40
Cibanone Golden Orange FG
Cibanone Golden Orange G
Carbanthrene Printing Golden Orange G
Carbanthrene Golden Orange GP
Carbanthrene Golden Orange GD
Carbanthrene Golden Orange G
Caledon Printing Orange G
Caledon Paper Gold Orange G
Caledon Gold Orange GN
Caledon Gold Orange G
Calcoloid Golden Orange GFD
Calcoloid Golden Orange GD
Benzadone Gold Orange G
Amanthrene Golden Orange G
Ahcovat Golden Orange G
C.I. 59700
8,16-Pyranthrenedione
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | 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 | 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 | Legacy Database | |
| cas-inchi-key | InChIKey=LLBIOIRWAYBCKK-UHFFFAOYSA-N | Legacy Database | |
| cas-name | Pyranthrone | Legacy Database | |
| LogP | 6.792800000000002 | RDKit | |
| Molecular | Molecular Weight | 406.44000000000017 g/mol | RDKit |
| Exact | Exact Molecular Weight | 406.099379688 g/mol | RDKit |
| Heavy | Heavy Atom Count | 32 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 8 count | RDKit |
| Topological | Topological Polar Surface Area | 34.14 Ų | RDKit |
| Molar | Molar Refractivity | 135.08199999999994 | RDKit |
