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Molecule
(Sp-4-2)-[2,3-Bis[[[2-(Hydroxy-Κo)Phenyl]Methylene]Amino-Κn]-2-Butenedinitrilato(2-)]Nickel
CAS: 64696-98-6 · C18H10N4NiO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 64696-98-6
- Molecular Formula
- C18H10N4NiO2
- Molecular Mass
- 373.00 g/mol
Identifiers
CAS Registry Number
64696-98-6
SMILES
N#CC(N=Cc1ccccc1[O-])=C(C#N)N=Cc1ccccc1[O-].[Ni+2]
InChI Key
LWJXGIDVJYVQKD-UHFFFAOYSA-L
InChI
InChI=1S/C18H12N4O2.Ni/c19-9-15(21-11-13-5-1-3-7-17(13)23)16(10-20)22-12-14-6-2-4-8-18(14)24;/h1-8,11-12,23-24H;/q;+2/p-2
Names and Synonyms
- (Sp-4-2)-[2,3-Bis[[[2-(Hydroxy-Κo)Phenyl]Methylene]Amino-Κn]-2-Butenedinitrilato(2-)]Nickel Synonym
- Nickel, [2,3-bis[[[2-(hydroxy-κO)phenyl]methylene]amino-κN]-2-butenedinitrilato(2-)]-, (SP-4-2)- Synonym
- Nickel, [2,3-bis[[(2-hydroxyphenyl)methylene]amino]-2-butenedinitrilato(2-)-N2,N3,O2,O3]-, (SP-4-2)- Synonym
- 2-Butenedinitrile, 2,3-bis[[(2-hydroxyphenyl)methylene]amino]-, nickel complex Synonym
- (SP-4-2)-[2,3-Bis[[[2-(hydroxy-κO)phenyl]methylene]amino-κN]-2-butenedinitrilato(2-)]nickel Synonym
- C.I. 48525 Synonym
- C.I. Solvent Brown 53 Synonym
- Solvent Brown 53 Synonym
- Polysynthren Brown R Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 373.00 g/mol | CAS Common Chemistry |
| 372.997 g/mol | RDKit | |
| 377.029 g/mol | chempirical lib | |
| Canonical SMILES | N#CC1=C(C#N)[N]2=CC=3C=CC=CC3[O-][Ni+2]42[O-]C=5C=CC=CC5C=[N]14 | CAS Common Chemistry |
| InChI | InChI=1S/C18H12N4O2.Ni/c19-9-15(21-11-13-5-1-3-7-17(13)23)16(10-20)22-12-14-6-2-4-8-18(14)24;/h1-8,11-12,23-24H;/q;+2/p-2 | CAS Common Chemistry |
| InChI Key | InChIKey=LWJXGIDVJYVQKD-UHFFFAOYSA-L | CAS Common Chemistry |
| Name | (SP-4-2)-[2,3-Bis[[[2-(hydroxy-κO)phenyl]methylene]amino-κN]-2-butenedinitrilato(2-)]nickel | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 118.42 Ų | RDKit |
| LogP | 1.62806 | RDKit |
| 1.6281 | RDKit | |
| Molar Refractivity | 85.21600000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 372.01571845999996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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 = 373.00 g/mol. Edit any field — others recompute live.
