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Molecule
Chromate(1-), Bis[2,4-Dihydro-4-[2-[2-(Hydroxy-Κo)-5-Nitrophenyl]Diazenyl-Κn1]-5-Methyl-2-Phenyl-3H-Pyrazol-3-Onato(2-)-Κo3]-, Hydrogen (1:1)
CAS: 52256-37-8 · C32H25CrN10O8+2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 52256-37-8
- Molecular Formula
- C32H25CrN10O8+2
- Molecular Mass
- 729.61 g/mol
Identifiers
CAS Registry Number
52256-37-8
SMILES
Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1cc([N+](=O)[O-])ccc1O.Cc1[n-]n(-c2ccccc2)c(=O)c1N=[NH+]c1cc([N+](=O)[O-])ccc1O.[Cr+3]
InChI Key
QMUVQGOEGDZOBD-UHFFFAOYSA-M
InChI
InChI=1S/2C16H12N5O4.Cr/c2*1-10-15(16(23)20(19-10)11-5-3-2-4-6-11)18-17-13-9-12(21(24)25)7-8-14(13)22;/h2*2-9,22H,1H3;/q2*-1;+3/p-1
Names and Synonyms
- Chromate(1-), Bis[2,4-Dihydro-4-[2-[2-(Hydroxy-Κo)-5-Nitrophenyl]Diazenyl-Κn1]-5-Methyl-2-Phenyl-3H-Pyrazol-3-Onato(2-)-Κo3]-, Hydrogen (1:1) Systematic Name
- Chromate(1-), bis[2,4-dihydro-4-[2-[2-(hydroxy-κO)-5-nitrophenyl]diazenyl-κN1]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)-κO3]-, hydrogen (1:1) Synonym
- Chromate(1-), bis[2,4-dihydro-4-[(2-hydroxy-5-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)]-, hydrogen Synonym
- Hydrogen bis[4-[(2-hydroxy-5-nitrophenyl)azo]-3-methyl-1-phenyl-2-pyrazolin-5-onato(2-)]chromate(III) Synonym
- Chromate(1-), bis[2,4-dihydro-4-[[2-(hydroxy-κO)-5-nitrophenyl]azo-κN1]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)-κO3]-, hydrogen Synonym
- 3H-Pyrazol-3-one, 2,4-dihydro-4-[(2-hydroxy-5-nitrophenyl)azo]-5-methyl-2-phenyl-, chromium complex Synonym
- C.I. 12714 Synonym
- Amichrome Light Orange RL Synonym
- Neutrichrome Orange RL Synonym
- C.I. Acid Orange 92 Synonym
- C.I. Solvent Orange 62 Synonym
- Lampronol Light Orange R Synonym
- Solcorom Orange P Synonym
- Savinyl Orange RLSE Synonym
- Solvent Orange 2A Synonym
- Vali Fast Orange 3209 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 729.61 g/mol | CAS Common Chemistry |
| 729.6100000000001 g/mol | RDKit | |
| 736.666 g/mol | chempirical lib | |
| Canonical SMILES | [H+].O=N(=O)C=1C=CC=2[O-][Cr+3]345(O=C6[C-](C(=NN6C=7C=CC=CC7)C)[N]3=NC2C1)O=C8[C-](C(=NN8C=9C=CC=CC9)C)[N]5=NC=%10C=C(C=CC%10[O-]4)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/2C16H12N5O4.Cr/c2*1-10-15(16(23)20(19-10)11-5-3-2-4-6-11)18-17-13-9-12(21(24)25)7-8-14(13)22;/h2*2-9,22H,1H3;/q2*-1;+3/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=QMUVQGOEGDZOBD-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Chromate(1-), bis[2,4-dihydro-4-[2-[2-(hydroxy-κO)-5-nitrophenyl]diazenyl-κN1]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)-κO3]-, hydrogen (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 51 | RDKit |
| Hydrogen Bond Acceptors | 13 | RDKit |
| 11 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 249.99 Ų | RDKit |
| 249.0 Ų | chempirical lib | |
| LogP | 4.3427400000000045 | RDKit |
| 4.3427 | RDKit | |
| Molar Refractivity | 176.60109999999972 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 2 | RDKit |
| Fraction Csp3 | 0.0625 | RDKit |
| Exact Mass | 729.1250931001802 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 729.61 g/mol. Edit any field — others recompute live.
