λ2-iron(2+) ion λ1-rhodium(1+) ion bis(3-[(2R,5R)-2,5-bis(propan-2-yl)phospholan-1-yl]cyclopenta-2,4-dien-1-ide) cycloocta-1,5-diene tetrafluoroboranuide

• ChemBase ID: 142552
• Molecular Formular: C38H60BF4FeP2Rh
• Molecular Mass: 824.3856348
• Monoisotopic Mass: 824.26038496
• SMILES: [B-](F)(F)(F)F.CC([C@@H]1P([C@H](CC1)C(C)C)C1=C[CH-]C=C1)C.CC([C@@H]1P([C@H](CC1)C(C)C)C1=C[CH-]C=C1)C.C1C=CCCC=CC1.[Fe+2].[Rh+]
• Canonical SMILES: C1CC=CCCC=C1.F[B-](F)(F)F.CC([C@H]1CC[C@@H](P1C1=C[CH-]C=C1)C(C)C)C.CC([C@H]1CC[C@@H](P1C1=C[CH-]C=C1)C(C)C)C.[Fe+2].[Rh+]
• InChI: InChI=1S/2C15H24P.C8H12.BF4.Fe.Rh/c2*1-11(2)14-9-10-15(12(3)4)16(14)13-7-5-6-8-13;1-2-4-6-8-7-5-3-1;2-1(3,4)5;;/h2*5-8,11-12,14-15H,9-10H2,1-4H3;1-2,7-8H,3-6H2;;;/q2*-1;;-1;+2;+1/t2*14-,15-;;;;/m11..../s1
• InChIKey: UJSMRZNDNWZZLF-WXHAKASDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion λ^1-rhodium(1+) ion bis(3-[(2R,5R)-2,5-bis(propan-2-yl)phospholan-1-yl]cyclopenta-2,4-dien-1-ide) cycloocta-1,5-diene tetrafluoroboranuide
• IUPAC Traditional name: λ^2-iron(2+) ion λ^1-rhodium(1+) ion 1,5-cyclooctadiene bis(3-[(2R,5R)-2,5-diisopropylphospholan-1-yl]cyclopenta-2,4-dien-1-ide) tetrafluoroborate
• Synonyms: 1,1′-Bis((2R,5R)-2,5-diisopropylphospholano)ferrocene(cyclooctadiene)rhodium(I) tetrafluoroborate; 1,1′-双((2R,5R)-2,5-二异丙基膦烷基)二茂铁(环辛二烯)四氟硼酸铑(I)

Database IDs

• CAS Number: 849773-97-3
• MDL Number: MFCD15144871
• PubChem SID: 162236779
• PubChem CID: 71310759

CALCULATED PROPERTIES

• Acid pKa: 14.2950325
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.2608676
• LogD (pH = 7.4): 3.2797785
• Log P: 5.0542
• Molar Refractivity: 71.9961 cm^3
• Polarizability: 29.15934 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 235-238 °C
• Optical Rotation: [α]20/D 332°, c = 0.1 in methylene chloride

Safety Information

• German water hazard class: nwg

Product Information

• Purity: 97%
• Linear Formula: C38H60FeP2Rh · BF4

DETAILS

Sigma Aldrich - 717754

Packaging
100 mg in glass bottle
Legal Information
Sold in collaboration with Kanata Chemical Technologies Inc. for research purposes only. These compounds were made and sold under license from E.I. du Pont de Nemours and Company, which license does not include the right to use the compounds in producing products for sale in the pharmaceutical field.
Application
DuPhos and BPE Ligands: Highly Efficient Privileged Ligands