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(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
Loading 3D structure...
Basic Information
CAS Registry Number:
64696-98-6
Molecular Formula:
C18H10N4NiO2
Molecular Mass:
373.00 g/mol
Names and Synonyms:
(Sp-4-2)-[2,3-Bis[[[2-(Hydroxy-Κo)Phenyl]Methylene]Amino-Κn]-2-Butenedinitrilato(2-)]Nickel
Nickel, [2,3-bis[[[2-(hydroxy-κO)phenyl]methylene]amino-κN]-2-butenedinitrilato(2-)]-, (SP-4-2)-
Nickel, [2,3-bis[[(2-hydroxyphenyl)methylene]amino]-2-butenedinitrilato(2-)-N2,N3,O2,O3]-, (SP-4-2)-
2-Butenedinitrile, 2,3-bis[[(2-hydroxyphenyl)methylene]amino]-, nickel complex
(SP-4-2)-[2,3-Bis[[[2-(hydroxy-κO)phenyl]methylene]amino-κN]-2-butenedinitrilato(2-)]nickel
C.I. 48525
C.I. Solvent Brown 53
Solvent Brown 53
Polysynthren Brown R
Identifiers:
SMILES:
N#CC(N=Cc1ccccc1[O-])=C(C#N)N=Cc1ccccc1[O-].[Ni+2]
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
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 |
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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 | 373.00 g/mol | CAS Common Chemistry |
| 372.997 g/mol | RDKit | |
| 372.01571845999996 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 85.21600000000001 | RDKit |
