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Solvent Orange 45
CAS: 13011-62-6 | C32H25CoN8O10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13011-62-6
Molecular Formula:
C32H25CoN8O10
Molecular Mass:
740.53 g/mol
Names and Synonyms:
Solvent Orange 45
Cobaltate(1-), bis[2-[2-[2-(hydroxy-κO)-5-nitrophenyl]diazenyl-κN1]-3-(oxo-κO)-N-phenylbutanamidato(2-)]-, hydrogen (1:1)
Cobaltate(1-), bis[2-[(2-hydroxy-5-nitrophenyl)azo]-3-oxo-N-phenylbutanamidato(2-)]-, hydrogen
Hydrogen bis[2,3-dioxobutyranilide 2-[(2-hydroxy-5-nitrophenyl)hydrazonato(2-)]]cobaltate(III)
Cobaltate(1-), bis[2-[[2-(hydroxy-κO)-5-nitrophenyl]azo-κN1]-3-(oxo-κO)-N-phenylbutanamidato(2-)]-, hydrogen
Butanamide, 2-[(2-hydroxy-5-nitrophenyl)azo]-3-oxo-N-phenyl-, cobalt complex
2-[(2-Hydroxy-5-nitrophenyl)azo]-3-oxo-N-phenylbutanamide cobalt complex (2:1)
Zapon Fast Yellow 3RE
C.I. Solvent Orange 45
Hydrogen bis[2-[(2-hydroxy-5-nitrophenyl)azo]acetoacetanilidato(2-)]cobaltate(III)
Vali Fast Yellow 3108
Solvent Orange 45
Identifiers:
SMILES:
CC(=O)[C-](N=Nc1cc([N+](=O)[O-])ccc1O)C(O)=Nc1ccccc1.CC(=O)[C-](N=Nc1cc([N+](=O)[O-])ccc1[O-])C(O)=Nc1ccccc1.[Co+3]
InChI:
InChI=1S/2C16H13N4O5.Co/c2*1-10(21)15(16(23)17-11-5-3-2-4-6-11)19-18-13-9-12(20(24)25)7-8-14(13)22;/h2*2-9,22H,1H3,(H,17,23);/q2*-1;+3/p-1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
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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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 740.53 g/mol | CAS Common Chemistry |
| 740.5310000000003 g/mol | RDKit | |
| 740.1025589999999 g/mol | RDKit | |
| Canonical SMILES | [H+].O=C(NC=1C=CC=CC1)[C-]2C(=O[Co+3]345(O=C([C-](C(=O)NC=6C=CC=CC6)[N]4=NC=7C=C(C=CC7[O-]3)N(=O)=O)C)[O-]C=8C=CC(=CC8N=[N]25)N(=O)=O)C | CAS Common Chemistry |
| InChI | InChI=1S/2C16H13N4O5.Co/c2*1-10(21)15(16(23)17-11-5-3-2-4-6-11)19-18-13-9-12(20(24)25)7-8-14(13)22;/h2*2-9,22H,1H3,(H,17,23);/q2*-1;+3/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=FVDPGCFADSERGR-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Solvent Orange 45 | CAS Common Chemistry |
| Heavy Atom Count | 51 | RDKit |
| Hydrogen Bond Acceptors | 14 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 278.33000000000004 Ų | RDKit |
| LogP | 6.952080000000007 | RDKit |
| Molar Refractivity | 176.5151999999997 | RDKit |
