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NSC 16091
CAS: 475-71-8 | C28H12N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
475-71-8
Molecular Formula:
C28H12N2O2
Molecular Weight:
408.41600000000017 g/mol
Names and Synonyms:
NSC 16091
Synonym
NSC 39910
Synonym
Vat Yellow 1
Synonym
Benzo[h]benz[5,6]acridino[2,1,9,8-klmna]acridine-8,16-dione
Synonym
Flavanthrone
Synonym
C.I. 70600
Synonym
Caledon Paper Yellow GN
Synonym
Caledon Printing Yellow GN
Synonym
Caledon Yellow GN
Synonym
Carbanthrene Printing Yellow G
Synonym
Carbanthrene Yellow G
Synonym
Cibanone Yellow FGN
Synonym
Indanthrene Yellow G
Synonym
Indanthren Yellow GLP
Synonym
Indo Yellow Y 35
Synonym
Mikethrene Yellow G
Synonym
Monolite Fast Yellow FR
Synonym
Palanthrene Yellow G
Synonym
Paradone Yellow G New
Synonym
Ponsol Yellow G
Synonym
Ponsol Yellow GD
Synonym
Romantrene Yellow FG
Synonym
Sandothrene NGN
Synonym
Sandothrene Yellow NG
Synonym
Solanthrene Yellow J
Synonym
Tinon Yellow GN
Synonym
Tyrian Yellow I-G
Synonym
C.I. Vat Yellow 1
Synonym
Flavanthrene
Synonym
Indanthren Yellow G
Synonym
Indofast Yellow Toner
Synonym
Vat Yellow 1
Synonym
C.I. Pigment Yellow 24
Synonym
Monolite Fast Yellow FRS
Synonym
Cromophtal Yellow A 2R
Synonym
Indofast Yellow
Synonym
Paliogen Yellow 1870
Synonym
C.I. Pigment Yellow 112
Synonym
Flavanthrone Yellow
Synonym
Paliogen Yellow L 1870
Synonym
Monolite Yellow FR
Synonym
Sandothrene Yellow GN
Synonym
Pigment Yellow 24
Synonym
Vat Yellow G
Synonym
PY 24
Synonym
Identifiers:
SMILES:
O=c1c2ccccc2c2nc3ccc4c(=O)c5ccccc5c5nc6ccc1c2c6c3c45
InChI:
InChI=1S/C28H12N2O2/c31-27-15-7-3-1-5-13(15)25-21-17(27)9-12-20-23(21)24-19(29-25)11-10-18-22(24)26(30-20)14-6-2-4-8-16(14)28(18)32/h1-12H
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 | 408.42 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Vat_Yellow_1 None | Legacy Database |
| cas-canonical-smile | O=C1C=2C=CC=CC2C3=NC4=CC=C5C(=O)C6=CC=CC=C6C=7N=C8C=CC1=C3C8=C4C75 None | Legacy Database |
| cas-inchi | InChI=1S/C28H12N2O2/c31-27-15-7-3-1-5-13(15)25-21-17(27)9-12-20-23(21)24-19(29-25)11-10-18-22(24)26(30-20)14-6-2-4-8-16(14)28(18)32/h1-12H None | Legacy Database |
| cas-inchi-key | InChIKey=KJPJZBYFYBYKPK-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Flavanthrone None | Legacy Database |
| wikipedia-name | Vat Yellow 1 None | Legacy Database |
| LogP | 5.582800000000002 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 408.41600000000017 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 408.08987762400005 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 32 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 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 | 59.92 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 130.672 | RDKit |