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Molecule
Vat Green 1
CAS: 128-58-5 · C36H20O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 128-58-5
- Molecular Formula
- C36H20O4
- Molecular Mass
- 516.55 g/mol
Identifiers
CAS Registry Number
128-58-5
SMILES
COc1cc2c3c(ccc4c5ccc6c7c(cc(OC)c(c1c34)c75)-c1ccccc1C6=O)C(=O)c1ccccc1-2
InChI Key
JXUKQCUPTNLTCS-UHFFFAOYSA-N
InChI
InChI=1S/C36H20O4/c1-39-27-15-25-17-7-3-5-9-21(17)35(37)23-13-11-19-20-12-14-24-30-26(18-8-4-6-10-22(18)36(24)38)16-28(40-2)34(32(20)30)33(27)31(19)29(23)25/h3-16H,1-2H3
Names and Synonyms
- Vat Green 1 Synonym
- Anthra[9,1,2-cde]benzo[rst]pentaphene-5,10-dione, 16,17-dimethoxy- Synonym
- Violanthrone, 16,17-dimethoxy- Synonym
- Caledon Jade Green XN Synonym
- 16,17-Dimethoxyanthra[9,1,2-cde]benzo[rst]pentaphene-5,10-dione Synonym
- C.I. 59825 Synonym
- Ahcovat Jade Green B Synonym
- Ahcovat Jade Green BDA Synonym
- Ahcovat Printing Jade Green B Synonym
- Ahcovat Printing Jade Green BDA Synonym
- Amanthrene Brilliant Green J Synonym
- Amanthrene Brilliant Green JP Synonym
- Amanthrene Green JF Synonym
- Amanthrene Supra Green JF Synonym
- Atic Vat Jade Green XBN Synonym
- Atic Vat Printing Jade Green XBN Synonym
- Belanthrene Jade Green Synonym
- Benzadone Jade Green B Synonym
- Benzadone Jade Green X Synonym
- Benzadone Jade Green XBN Synonym
- Benzadone Jade Green XN Synonym
- Brilliant Green S Synonym
- Calcoloid Jade Green N Synonym
- Calcoloid Jade Green NC Synonym
- Calcoloid Jade Green NP Synonym
- Caledon Jade Green XBN Synonym
- Caledon Printing Jade Green XBN Synonym
- Caledon Printing Jade Green XN Synonym
- Carbanthrene Brilliant Green Synonym
- Carbanthrene Brilliant Green G Synonym
- Cibanone Brilliant Green 2BF Synonym
- Cibanone Brilliant Green FBF Synonym
- C.I. Vat Green 1 Synonym
- Fenanthren Brilliant Green B Synonym
- Helanthrene Green B Synonym
- Indanthren Brilliant Green B Synonym
- Indanthren Brilliant Green FFB Synonym
- Indanthren Brilliant Green FFB extra pure Synonym
- Indanthrene Brilliant Green B Synonym
- Indanthrene Brilliant Green BN Synonym
- Indanthrene Brilliant Green FFB Synonym
- Jade Green base Synonym
- Mayvat Jade Green Synonym
- Mikethrene Brilliant Green B Synonym
- Mikethrene Brilliant Green FFB Synonym
- Navinon Jade Green B Synonym
- Navinon Jade Green FFB Synonym
- Nihonthrene Brilliant Green B Synonym
- Nihonthrene Brilliant Green FFB Synonym
- Nyanthrene Brilliant Green B Synonym
- Ostanthren Brilliant Green FFB Synonym
- Ostanthren Green FFB Synonym
- Palanthrene Jade Green Synonym
- Palanthrene Jade Green Supra Synonym
- Paradone Jade Green B Synonym
- Paradone Jade Green BX Synonym
- Paradone Jade Green B New Synonym
- Paradone Jade Green XS Synonym
- Pernithrene Brilliant Green FFB Synonym
- Pernithrene Brilliant Green GG Synonym
- Romantrene Brilliant Green FB Synonym
- Romantrene Brilliant Green FFB Synonym
- Sandothrene Brilliant Green NBF Synonym
- Solanthrene Brilliant Green B Synonym
- Solanthrene Brilliant Green BN Synonym
- Solanthrene Brilliant Green FF Synonym
- Tinon Brilliant Green B2F-F Synonym
- Tinon Brilliant Green 2BF Synonym
- Tinon Brilliant Green BF Synonym
- Tinon Brilliant Green BFP Synonym
- Tyrian Brilliant Green I-B Synonym
- Tyrian Brilliant Green I-FFB Synonym
- Caledon Jade Green Synonym
- Vat Brilliant Green S Synonym
- 16,17-Dimethoxyviolanthrone Synonym
- Dimethoxyviolanthrone Synonym
- Indanthren Brilliant Green FB Synonym
- Brilliant Green Anthraquinone S Synonym
- Vat Brilliant Green S4 Synonym
- Novatic Jade Green XBN Synonym
- Ponsol Jade Green Synonym
- Mikethrene Green FFB Synonym
- 16,17-Dimethoxydinaphtho[1,2,3-cd:3′,2′-1′-lm]perylene-5,10-dione Synonym
- Vat Brilliant Green SD Synonym
- Mikethrene Brilliant Green FFB Superfine Synonym
- Solanthrene Green XBN Synonym
- Palanthrene Brilliant Green FFB Synonym
- Indanthren Green FFB Synonym
- Indanthrene Green FFB Synonym
- Vat Green 1 Synonym
- C.I. Pigment Green 47 Synonym
- Pigment Green 47 Synonym
- Reduced Green FFB Synonym
- Vat Brilliant Green SP Synonym
- Vat Brilliant Green FFB Synonym
- Jade Green XBN Synonym
- Cibanone Green BF Synonym
- Navinon Green FFB Synonym
- Indanthren Brilliant Green HFFB Synonym
- Vat Green FFB Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 516.55 g/mol | CAS Common Chemistry |
| 516.5520000000002 g/mol | RDKit | |
| 516.552 g/mol | RDKit | |
| 518.568 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Vat_Green_1 | CAS Common Chemistry |
| Canonical SMILES | O=C1C=2C=CC=CC2C=3C=C(OC)C=4C5=C(OC)C=C6C=7C=CC=CC7C(=O)C=8C=CC(C9=CC=C1C3C94)=C5C86 | CAS Common Chemistry |
| InChI | InChI=1S/C36H20O4/c1-39-27-15-25-17-7-3-5-9-21(17)35(37)23-13-11-19-20-12-14-24-30-26(18-8-4-6-10-22(18)36(24)38)16-28(40-2)34(32(20)30)33(27)31(19)29(23)25/h3-16H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JXUKQCUPTNLTCS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 16,17-Dimethoxyanthra[9,1,2-cde]benzo[rst]pentaphene-5,10-dione | CAS Common Chemistry |
| Vat Green 1 | CAS Common Chemistry | |
| Heavy Atom Count | 40 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 7 | RDKit |
| Topological Polar Surface Area | 52.6 Ų | RDKit |
| LogP | 8.177200000000004 | RDKit |
| 8.1772 | RDKit | |
| Molar Refractivity | 158.49299999999977 cm³/mol | RDKit |
| Ring Count | 9 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0556 | RDKit |
| Exact Mass | 516.13615912 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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5
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 516.55 g/mol. Edit any field — others recompute live.
