λ2-iron(2+) ion 3-(di-tert-butylphosphanyl)cyclopenta-2,4-dien-1-ide 3-(diphenylphosphanyl)cyclopenta-2,4-dien-1-ide

• ChemBase ID: 153002
• Molecular Formular: C30H36FeP2
• Molecular Mass: 514.399362
• Monoisotopic Mass: 514.16416191
• SMILES: CC(C)(C)P(C1=C[CH-]C=C1)C(C)(C)C.c1ccc(cc1)P(c1ccccc1)C1=C[CH-]C=C1.[Fe+2]
• Canonical SMILES: c1ccc(cc1)P(c1ccccc1)C1=C[CH-]C=C1.CC(P(C(C)(C)C)C1=C[CH-]C=C1)(C)C.[Fe+2]
• InChI: InChI=1S/C17H14P.C13H22P.Fe/c1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;1-12(2,3)14(13(4,5)6)11-9-7-8-10-11;/h1-14H;7-10H,1-6H3;/q2*-1;+2
• InChIKey: KVXWCDXJSYVISP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion 3-(di-tert-butylphosphanyl)cyclopenta-2,4-dien-1-ide 3-(diphenylphosphanyl)cyclopenta-2,4-dien-1-ide
• IUPAC Traditional name: λ^2-iron(2+) ion 3-(di-tert-butylphosphanyl)cyclopenta-2,4-dien-1-ide 3-(diphenylphosphanyl)cyclopenta-2,4-dien-1-ide
• Synonyms: 1-Diphenylphosphino-1′-(di-tert-butylphosphino)ferrocene; 1-二苯基膦基-1′-(二叔丁基膦基)二茂铁

Database IDs

• CAS Number: 95408-38-1
• MDL Number: MFCD03701526
• PubChem SID: 162247143; 24879174
• PubChem CID: 71311578

CALCULATED PROPERTIES

• Acid pKa: 13.124334
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.7805
• LogD (pH = 7.4): 3.7804992
• Log P: 5.308
• Molar Refractivity: 77.2799 cm^3
• Polarizability: 30.728716 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 75-79 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Empirical Formula (Hill Notation): C30H36FeP2

DETAILS

Sigma Aldrich - 555142

Packaging
1 g in glass bottle
Application

• Catalyst in microwave-assisted preparation of aryl-alkyl ethers via palladium-catalyzed Hiyama coupling of alkoxysilanes with aryl bromides or aryl chlorides1
• Ligand for catalytic isomerization of methylbutenenitrile via nickel systems2
• Ligand for ruthenium alkylidene complexes for catalysis of metathesis reactions and catalytic norbornene polymerization3