disodium bis(λ1-copper(1+) ion) bis(cuprio (2S)-2-({[2-(diphenylphosphanyl)phenyl]methylidene}amino)-3,3-dimethylbutanoate) tetratrifluoromethanesulfonate

• ChemBase ID: 143219
• Molecular Formular: C54H50Cu4F12N2Na2O16P2S4
• Molecular Mass: 1701.3305004
• Monoisotopic Mass: 1697.83060799
• SMILES: CC([C@H](/N=C/c1c(cccc1)P(c1ccccc1)c1ccccc1)C(=O)O[Cu])(C)C.CC([C@H](/N=C/c1c(cccc1)P(c1ccccc1)c1ccccc1)C(=O)O[Cu])(C)C.C(S(=O)(=O)[O-])(F)(F)F.C(S(=O)(=O)[O-])(F)(F)F.C(S(=O)(=O)[O-])(F)(F)F.C(S(=O)(=O)[O-])(F)(F)F.[Na+].[Na+].[Cu+].[Cu+]
• Canonical SMILES: [O-]S(=O)(=O)C(F)(F)F.[O-]S(=O)(=O)C(F)(F)F.[O-]S(=O)(=O)C(F)(F)F.[O-]S(=O)(=O)C(F)(F)F.[Cu]OC(=O)[C@H](C(C)(C)C)/N=C/c1ccccc1P(c1ccccc1)c1ccccc1.[Cu]OC(=O)[C@H](C(C)(C)C)/N=C/c1ccccc1P(c1ccccc1)c1ccccc1.[Na+].[Na+].[Cu+].[Cu+]
• InChI: InChI=1S/2C25H26NO2P.4CHF3O3S.4Cu.2Na/c2*1-25(2,3)23(24(27)28)26-18-19-12-10-11-17-22(19)29(20-13-6-4-7-14-20)21-15-8-5-9-16-21;4*2-1(3,4)8(5,6)7;;;;;;/h2*4-18,23H,1-3H3,(H,27,28);4*(H,5,6,7);;;;;;/q;;;;;;6*+1/p-6/t2*23-;;;;;;;;;;/m11........../s1
• InChIKey: PXFHEEQWQCNROJ-LOFRXGSVSA-H

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium bis(λ^1-copper(1+) ion) bis(cuprio (2S)-2-({[2-(diphenylphosphanyl)phenyl]methylidene}amino)-3,3-dimethylbutanoate) tetratrifluoromethanesulfonate
• IUPAC Traditional name: disodium bis(λ^1-copper(1+) ion) bis(cuprio (2S)-2-({[2-(diphenylphosphanyl)phenyl]methylidene}amino)-3,3-dimethylbutanoate) tetratriflate
• Synonyms: tBu-DIPPAM-copper complex; {Cuprous 2-[(2-diphenylphosphino)benzylideneamino]-3,3-dimethylbutyrate,triflatesodium triflate} complex, dimer; 叔丁基-DIPPAM-铜络合物; {2-[(2-二苯基膦)亚苄基氨基]-3,3-二甲基丁酸亚铜,三氟甲磺酸钠}络合物，二聚体

Database IDs

• MDL Number: MFCD15144790
• PubChem SID: 162237440
• PubChem CID: 71310901

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.096661
• LogD (pH = 7.4): 5.703714
• Log P: 6.0175
• Molar Refractivity: 118.2053 cm^3
• Polarizability: 49.411964 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 220-225 °C (dec.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C54H50Cu4F12N2Na2O16P2S4

DETAILS

Sigma Aldrich - 709581

Packaging
100 mg in glass bottle