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Vat Green 3
CAS: 3271-76-9 | C31H15NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3271-76-9
Molecular Formula:
C31H15NO3
Molecular Weight:
449.4650000000002 g/mol
Names and Synonyms:
Vat Green 3
Novatic Olive Green B
Sandothrene Olive N 2B
Cibanone Olive B
C.I. 70311
Solanthrene Dark Green F-J
Vat Green 3
Vat Olive Green B
Tyrian Olive Green I-B
Tinon Olive BM
Tinon Olive B
Solanthrene Dark Green J
Romantrene Olive Green FB
Ponsol Green 2BLD
Ponsol Green 2BL
Pernithrene Olive Green B
Palanthrene Olive Green B
Ostanthren Olive Green B
Nyanthrene Olive Green B
Nihonthrene Olive Green B Disperse Powder
Nihonthrene Olive Green B
Mikethrene Olive Green B
Mayvat Olive Green B
Indanthren Olive Green B
Indanthrene Olive Green BA
Indanthrene Olive Green B
Helanthrene Olive Green B
Fenanthren Olive Green B
C.I. Vat Green 3
Cibanone Olive 2BD
Cibanone Olive FB
Cibanone Olive 2B
Carbanthrene Olive Green B
Caledon Printing Olive Green B
Caledon Olive Green B
Calcoloid Olive Green BNC
Calcoloid Olive Green BN
Calcoloid Olive Green BDL
Calcoloid Olive Green BD
Calcoloid Olive Green BDC
Benzadone Olive Green B
Belanthrene Olive Green B
Atic Vat Olive Green B
Arlanthrene Olive Green B
Amanthrene Supra Olive Green B
Amanthrene Olive Green B
Ahcovat Printing Olive Green BL
Ahcovat Olive Green BLD
Ahcovat Olive Green BL
Ahcovat Olive Green BL-F
C.I. 69500
Anthra[2,1,9-mna]naphth[2,3-h]acridine-5,10,15(16H)-trione
Identifiers:
SMILES:
O=C1c2ccccc2C(=O)c2c1ccc1c2[nH]c2ccc3c4ccccc4c(=O)c4ccc1c2c43
InChI:
InChI=1S/C31H15NO3/c33-29-19-6-2-1-5-15(19)16-13-14-24-26-17(9-11-22(29)25(16)26)18-10-12-23-27(28(18)32-24)31(35)21-8-4-3-7-20(21)30(23)34/h1-14,32H
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 | 449.47 g/mol | Legacy Database |
| cas-canonical-smile | O=C1C=2C=CC=CC2C(=O)C3=C1C=CC=4C5=CC=C6C(=O)C=7C=CC=CC7C=8C=CC(NC43)=C5C68 None | Legacy Database |
| cas-inchi | InChI=1S/C31H15NO3/c33-29-19-6-2-1-5-15(19)16-13-14-24-26-17(9-11-22(29)25(16)26)18-10-12-23-27(28(18)32-24)31(35)21-8-4-3-7-20(21)30(23)34/h1-14,32H None | Legacy Database |
| cas-inchi-key | InChIKey=HHKPGQSPFVLKMV-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Vat Green 3 None | Legacy Database |
| LogP | 6.354100000000003 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 449.4650000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 449.10519334 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 35 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 7 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 67.0 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 139.08569999999992 | RDKit |
