4-[5-(dicyclohexylphosphanyl)-1H-pyrazol-1-yl]-1,3,5-triphenyl-1H-pyrazole

• ChemBase ID: 144425
• Molecular Formular: C36H39N4P
• Molecular Mass: 558.695421
• Monoisotopic Mass: 558.2912339
• SMILES: c1ccc(cc1)c1c(c(n(n1)c1ccccc1)c1ccccc1)n1c(ccn1)P(C1CCCCC1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)P(c1ccnn1c1c(nn(c1c1ccccc1)c1ccccc1)c1ccccc1)C1CCCCC1
• InChI: InChI=1S/C36H39N4P/c1-6-16-28(17-7-1)34-36(35(29-18-8-2-9-19-29)39(38-34)30-20-10-3-11-21-30)40-33(26-27-37-40)41(31-22-12-4-13-23-31)32-24-14-5-15-25-32/h1-3,6-11,16-21,26-27,31-32H,4-5,12-15,22-25H2
• InChIKey: ZMENEJKATASVIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(dicyclohexylphosphanyl)-1H-pyrazol-1-yl]-1,3,5-triphenyl-1H-pyrazole
• IUPAC Traditional name: 4-[5-(dicyclohexylphosphanyl)pyrazol-1-yl]-1,3,5-triphenylpyrazole
• Synonyms: Cy-BippyPhos; 5-(Dicyclohexylphosphino)-1′,3′,5′-triphenyl-1′H-[1,4′]bipyrazole

Database IDs

• CAS Number: 1021176-69-1
• MDL Number: MFCD11616511
• PubChem SID: 162238640
• PubChem CID: 53430914

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 8.514204
• LogD (pH = 7.4): 8.514398
• Log P: 8.5144
• Molar Refractivity: 169.7523 cm^3
• Polarizability: 70.00554 Å^3
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 177-180 °C(lit.)

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C36H39N4P

DETAILS

Sigma Aldrich - 738611

Packaging
1 g in glass bottle
250 mg in glass bottle