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(1-Butanamine)[[2,2′-(Thio-Κs)Bis[4-(1,1,3,3-Tetramethylbutyl)Phenolato-Κo]](2-)]Nickel
CAS: 14516-71-3 | C32H51NNiO2S
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
14516-71-3
Molecular Formula:
C32H51NNiO2S
Molecular Mass:
572.53 g/mol
Names and Synonyms:
(1-Butanamine)[[2,2′-(Thio-Κs)Bis[4-(1,1,3,3-Tetramethylbutyl)Phenolato-Κo]](2-)]Nickel
Nickel, (1-butanamine)[[2,2′-(thio-κS)bis[4-(1,1,3,3-tetramethylbutyl)phenolato-κO]](2-)]-
Nickel, (butylamine)[[2,2′-thiobis[4-(1,1,3,3-tetramethylbutyl)phenolato]](2-)]-
Nickel, (1-butanamine)[[2,2′-thiobis[4-(1,1,3,3-tetramethylbutyl)phenolato]](2-)-O,O′,S]-
Nickel, [2,2′-thiobis[4-(1,1,3,3-tetramethylbutyl)phenol]ato(2-)](butylamine)-
1-Butanamine, nickel complex
Phenol, 2,2′-thiobis[4-(1,1,3,3-tetramethylbutyl)-, nickel complex
(1-Butanamine)[[2,2′-(thio-κS)bis[4-(1,1,3,3-tetramethylbutyl)phenolato-κO]](2-)]nickel
2,2′-Thiobis(4-tert-octylphenoxy)(n-butylamine)nickel
[2,2′-Thiobis(4-tert-octylphenolato)](butylamine)nickel
2,2′-Thiobis(4-tert-octylphenolato)-n-butylamine nickel(II)
(Butylamine)[2,2′-thiobis(4-tert-octylphenolato)(2-)]nickel
[2,2′-Thiobis(4-tert-octylphenolato)]-n-butylamine nickel
(Butylamine)[2,2′-thiobis(4-tert-octylphenolato)]nickel(II)
Butylamine-nickel-2,2′-thiobis(p-tert-octylphenol) complex
Cyasorb UV 1084
Butylamine[2,2′-thiobis(4-tert-octylphenolato)]nickel
[2,2′-Thiobis(4-tert-octylphenylato)]-n-butylamine nickel
Ni 1
UV 1084
Chimassorb N 705
Ni 1 (complex)
Identifiers:
SMILES:
CC(C)(C)CC(C)(C)c1ccc([O-])c(Sc2cc(C(C)(C)CC(C)(C)C)ccc2[O-])c1.CCCCN.[Ni+2]
InChI:
InChI=1S/C28H42O2S.C4H11N.Ni/c1-25(2,3)17-27(7,8)19-11-13-21(29)23(15-19)31-24-16-20(12-14-22(24)30)28(9,10)18-26(4,5)6;1-2-3-4-5;/h11-16,29-30H,17-18H2,1-10H3;2-5H2,1H3;/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 |
|---|
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 | 572.53 g/mol | CAS Common Chemistry |
| 572.5250000000004 g/mol | RDKit | |
| 571.2993937719999 g/mol | RDKit | |
| Canonical SMILES | [O-]1C2=CC=C(C=C2[S]3C4=CC(=CC=C4[O-][Ni+2]13[NH2]CCCC)C(C)(C)CC(C)(C)C)C(C)(C)CC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C28H42O2S.C4H11N.Ni/c1-25(2,3)17-27(7,8)19-11-13-21(29)23(15-19)31-24-16-20(12-14-22(24)30)28(9,10)18-26(4,5)6;1-2-3-4-5;/h11-16,29-30H,17-18H2,1-10H3;2-5H2,1H3;/q;;+2/p-2 | CAS Common Chemistry |
| InChI Key | InChIKey=DPLLDVMBMPQDCO-UHFFFAOYSA-L | CAS Common Chemistry |
| Name | (1-Butanamine)[[2,2′-(thio-κS)bis[4-(1,1,3,3-tetramethylbutyl)phenolato-κO]](2-)]nickel | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 72.14 Ų | RDKit |
| LogP | 8.15530000000001 | RDKit |
| Molar Refractivity | 154.0573999999998 | RDKit |
