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Molecule

(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

Identifiers

CAS Registry Number

14516-71-3

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 Key

DPLLDVMBMPQDCO-UHFFFAOYSA-L

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

Names and Synonyms

  • (1-Butanamine)[[2,2′-(Thio-Κs)Bis[4-(1,1,3,3-Tetramethylbutyl)Phenolato-Κo]](2-)]Nickel Synonym
  • Nickel, (1-butanamine)[[2,2′-(thio-κS)bis[4-(1,1,3,3-tetramethylbutyl)phenolato-κO]](2-)]- Synonym
  • Nickel, (butylamine)[[2,2′-thiobis[4-(1,1,3,3-tetramethylbutyl)phenolato]](2-)]- Synonym
  • Nickel, (1-butanamine)[[2,2′-thiobis[4-(1,1,3,3-tetramethylbutyl)phenolato]](2-)-O,O′,S]- Synonym
  • Nickel, [2,2′-thiobis[4-(1,1,3,3-tetramethylbutyl)phenol]ato(2-)](butylamine)- Synonym
  • 1-Butanamine, nickel complex Synonym
  • Phenol, 2,2′-thiobis[4-(1,1,3,3-tetramethylbutyl)-, nickel complex Synonym
  • (1-Butanamine)[[2,2′-(thio-κS)bis[4-(1,1,3,3-tetramethylbutyl)phenolato-κO]](2-)]nickel Synonym
  • 2,2′-Thiobis(4-tert-octylphenoxy)(n-butylamine)nickel Synonym
  • [2,2′-Thiobis(4-tert-octylphenolato)](butylamine)nickel Synonym
  • 2,2′-Thiobis(4-tert-octylphenolato)-n-butylamine nickel(II) Synonym
  • (Butylamine)[2,2′-thiobis(4-tert-octylphenolato)(2-)]nickel Synonym
  • [2,2′-Thiobis(4-tert-octylphenolato)]-n-butylamine nickel Synonym
  • (Butylamine)[2,2′-thiobis(4-tert-octylphenolato)]nickel(II) Synonym
  • Butylamine-nickel-2,2′-thiobis(p-tert-octylphenol) complex Synonym
  • Cyasorb UV 1084 Synonym
  • Butylamine[2,2′-thiobis(4-tert-octylphenolato)]nickel Synonym
  • [2,2′-Thiobis(4-tert-octylphenylato)]-n-butylamine nickel Synonym
  • Ni 1 Synonym
  • UV 1084 Synonym
  • Chimassorb N 705 Synonym
  • Ni 1 (complex) Synonym

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 572.53 g/mol CAS Common Chemistry
572.5250000000004 g/mol RDKit
572.525 g/mol RDKit
578.443 g/mol chempirical lib
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
8.1553 RDKit
Molar Refractivity 154.0573999999998 cm³/mol RDKit
Ring Count 2 RDKit
Formal Charge 0 RDKit
Fraction Csp3 0.625 RDKit
0.68 chempirical lib
Exact Mass 571.2993937719999 g/mol RDKit

Spectral Data

NMR, IR, and Mass spectral data

Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment

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 = 572.53 g/mol. Edit any field — others recompute live.

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