λ1-rhodium(1+) ion bis(cycloocta-1,5-diene) tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

• ChemBase ID: 141598
• Molecular Formular: C48H36BF24Rh
• Molecular Mass: 1182.4776168
• Monoisotopic Mass: 1182.15818783
• 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.C1C=CCCC=CC1.C1C=CCCC=CC1.[Rh+]
• Canonical SMILES: C1CC=CCCC=C1.C1CC=CCCC=C1.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.[Rh+]
• InChI: InChI=1S/C32H12BF24.2C8H12.Rh/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;2*1-2-4-6-8-7-5-3-1;/h1-12H;2*1-2,7-8H,3-6H2;/q-1;;;+1
• InChIKey: HQQAEXNVAYMZON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^1-rhodium(1+) ion bis(cycloocta-1,5-diene) tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• IUPAC Traditional name: λ^1-rhodium(1+) ion bis(1,5-cyclooctadiene) tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• Synonyms: Bis(1,5-cyclooctadiene)rhodium(I) tetrakis[bis(3,5-trifluoromethyl)phenyl]borate; 双(1,5-环辛二烯)四[双(3,5-三氟甲基)苯基]硼酸铑(I)

Database IDs

• PubChem SID: 162235832
• PubChem CID: 71310659

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: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 155-156 °C (D)

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
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C48H36BF24Rh

DETAILS

Sigma Aldrich - 692573

Packaging
100, 500 mg in glass bottle