4,4',7,7'-tetrachloro-2,2'-spirobi[benzo[d]1,3-dithia-2-nickelacyclopentan]-2-uide; tetrabutylazanium

• ChemBase ID: 158678
• Molecular Formular: C28H40Cl4NNiS4
• Molecular Mass: 719.3893
• Monoisotopic Mass: 716.01511291
• SMILES: CCCC[N+](CCCC)(CCCC)CCCC.c1cc(c2c(c1Cl)S[Ni-]1(S2)Sc2c(ccc(c2S1)Cl)Cl)Cl
• Canonical SMILES: Clc1ccc(c2c1S[Ni-]1(S2)Sc2c(S1)c(Cl)ccc2Cl)Cl.CCCC[N+](CCCC)(CCCC)CCCC
• InChI: InChI=1S/C16H36N.2C6H4Cl2S2.Ni/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2*7-3-1-2-4(8)6(10)5(3)9;/h5-16H2,1-4H3;2*1-2,9-10H;/q+1;;;+3/p-4
• InChIKey: DPTWRZYDNJMUTE-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4',7,7'-tetrachloro-2,2'-spirobi[benzo[d]1,3-dithia-2-nickelacyclopentan]-2-uide; tetrabutylazanium
• IUPAC Traditional name: 4,4',7,7'-tetrachloro-2,2'-spirobi[benzo[d]1,3-dithia-2-nickelacyclopentan]-2-uide; tetrabutylammonium
• Synonyms: Tetrabutylammonium bis(3,6-dichloro-1,2-benzenedithiolato)nickelate

Database IDs

• CAS Number: 87314-14-5
• MDL Number: MFCD00274632
• PubChem SID: 162252814; 24868113
• PubChem CID: 16212902

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.9704
• LogD (pH = 7.4): 7.9704
• Log P: 7.9704
• Molar Refractivity: 92.0236 cm^3
• Polarizability: 42.126247 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 204-206 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C28H40Cl4NNiS4

DETAILS

Sigma Aldrich - 444308

Packaging
250 mg in poly bottle