tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide; tetrapentylazanium

• ChemBase ID: 156834
• Molecular Formular: C52H56BF24N
• Molecular Mass: 1161.7804168
• Monoisotopic Mass: 1161.41225848
• SMILES: [B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.CCCCC[N+](CCCCC)(CCCCC)CCCCC
• Canonical SMILES: FC(c1cc(cc(c1)C(F)(F)F)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(F)F.CCCCC[N+](CCCCC)(CCCCC)CCCCC
• InChI: InChI=1S/C32H12BF24.C20H44N/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-5-9-13-17-21(18-14-10-6-2,19-15-11-7-3)20-16-12-8-4/h1-12H;5-20H2,1-4H3/q-1;+1
• InChIKey: GPEJTNCVDBQEMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide; tetrapentylazanium
• IUPAC Traditional name: tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide; tetrapentylammonium
• Synonyms: Tetrapentylammonium tetrakis[3,5-bis-(trifluoromethyl)phenyl]borate; 四[3,5-二-(三氟甲基)苯基]硼酸四戊基铵

Database IDs

• CAS Number: 171261-33-9
• MDL Number: MFCD03095531
• PubChem SID: 162250971; 24850460
• PubChem CID: 15817936

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 12.9712
• LogD (pH = 7.4): 12.9712
• Log P: 12.9712
• Molar Refractivity: 149.6868 cm^3
• Polarizability: 52.99005 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 28
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 128-134 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: Selectophore™
• Empirical Formula (Hill Notation): C52H56BF24N

DETAILS

Sigma Aldrich - 17361

Other Notes
Supporting electrolyte for polarography1
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH