λ2-iron(2+) ion 2-{[(2R)-2-[(2R)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]methyl}pyridine bis(acetonitrile) bis(hexafluorostibanuide)

• ChemBase ID: 143143
• Molecular Formular: C24H32F12FeN6Sb2
• Molecular Mass: 931.8969184
• Monoisotopic Mass: 929.99225119
• SMILES: CC#N.CC#N.c1ccnc(c1)CN1CCC[C@@H]1[C@H]1CCCN1Cc1ccccn1.F[Sb-](F)(F)(F)(F)F.F[Sb-](F)(F)(F)(F)F.[Fe+2]
• Canonical SMILES: C1CN([C@H](C1)[C@H]1CCCN1Cc1ccccn1)Cc1ccccn1.F[Sb-](F)(F)(F)(F)F.F[Sb-](F)(F)(F)(F)F.CC#N.CC#N.[Fe+2]
• InChI: InChI=1S/C20H26N4.2C2H3N.12FH.Fe.2Sb/c1-3-11-21-17(7-1)15-23-13-5-9-19(23)20-10-6-14-24(20)16-18-8-2-4-12-22-18;2*1-2-3;;;;;;;;;;;;;;;/h1-4,7-8,11-12,19-20H,5-6,9-10,13-16H2;2*1H3;12*1H;;;/q;;;;;;;;;;;;;;;+2;2*+5/p-12/t19-,20-;;;;;;;;;;;;;;;;;/m1................./s1
• InChIKey: XUNWHBGEOCZDBX-QSKJABRXSA-B

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion 2-{[(2R)-2-[(2R)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]methyl}pyridine bis(acetonitrile) bis(hexafluorostibanuide)
• IUPAC Traditional name: λ^2-iron(2+) ion 2-{[(2R)-2-[(2R)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]methyl}pyridine bis(acetonitrile) bis(hexafluorostibanuide)
• Synonyms: Fe(R,R-PDP); Iron(II) (R,R-(2-({(R)-2-[(R)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl}methyl)pyridine)(bis-acetonitrile) hexafluoroantimonate; White-Chen catalyst; [Fe(R,R-PDP)(CH3CN)2](SbF6)2; (2R,2′R-(+)-[N,N′-Bis(2-pyridylmethyl)]-2,2′-bipyrrolidinebis(acetonitrile)iron(II) hexafluoroantimonate; Fe(S,S-PDP); White Catalyst; [Fe(S,S-PDP)(CH3CN)2](SbF6)2; Iron(II) (S,S-(2-({(S)-2-[(S)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl}methyl)pyridine)(bis-acetonitrile) hexafluoroantimonate; (2S,2′S-(-)-[N,N′-Bis(2-pyridylmethyl)]-2,2′-bipyrrolidinebis(acetonitrile)iron(II) hexafluoroantimonate; (S,S-(2-({(S)-2-[(S)-1-(吡啶-2-基甲基)吡咯烷-2-基]吡咯烷-1-基}甲基)吡啶)(双-乙腈)六氟锑酸铁(II); White-Chen 催化剂; (2S,2′S-(-)-[N,N′-双(2-吡啶基甲基)]-2,2′-二吡咯烷双(乙腈)六氟锑酸铁(II)

Database IDs

• CAS Number: 959395-10-9
• MDL Number: MFCD16038114
• PubChem SID: 162237365
• PubChem CID: 44817506

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.81021243
• LogD (pH = 7.4): 0.98371583
• Log P: 2.3164883
• Molar Refractivity: 96.2966 cm^3
• Polarizability: 38.163 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300 °C; 215-226 °C
• Optical Rotation: [α]20/D -30.0 to -20.0°, c = 0.2 in acetonitrile

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

Product Information

• Empirical Formula (Hill Notation): C24H32F12FeN6Sb2

DETAILS

Sigma Aldrich - 731382

Packaging
100, 500 mg in glass bottle

Sigma Aldrich - 730459

Packaging
100, 500 mg in glass bottle
Application
Catalyst for:
• Oxidative radical reactions1
• Selective oxidation of alkyl carbon-hydrogen bonds2
• Methylene group oxidation3