λ2-iron(2+) ion 3-[(R)-(dimethylamino)[2-(diphenylphosphanyl)phenyl]methyl]-4-(diphenylphosphanyl)cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide

• ChemBase ID: 140620
• Molecular Formular: C43H39FeNP2
• Molecular Mass: 687.568982
• Monoisotopic Mass: 687.19071101
• SMILES: CN(C)[C@H](c1ccccc1P(c1ccccc1)c1ccccc1)C1=C[CH-]C=C1P(c1ccccc1)c1ccccc1.C1=C[CH-]C=C1.[Fe+2]
• Canonical SMILES: [CH-]1C=CC=C1.CN([C@H](c1ccccc1P(c1ccccc1)c1ccccc1)C1=C[CH-]C=C1P(c1ccccc1)c1ccccc1)C.[Fe+2]
• InChI: InChI=1S/C38H34NP2.C5H5.Fe/c1-39(2)38(35-27-17-29-37(35)41(32-22-11-5-12-23-32)33-24-13-6-14-25-33)34-26-15-16-28-36(34)40(30-18-7-3-8-19-30)31-20-9-4-10-21-31;1-2-4-5-3-1;/h3-29,38H,1-2H3;1-5H;/q2*-1;+2/t38-;;/m1../s1
• InChIKey: XNPWYNHTNRHERG-VROLVAQFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion 3-[(R)-(dimethylamino)[2-(diphenylphosphanyl)phenyl]methyl]-4-(diphenylphosphanyl)cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide
• IUPAC Traditional name: λ^2-iron(2+) ion 3-[(R)-(dimethylamino)[2-(diphenylphosphanyl)phenyl]methyl]-4-(diphenylphosphanyl)cyclopenta-2,4-dien-1-ide cyclopentadienide
• Synonyms: Taniaphos SL-T001-1; (2S)-1-[(R)-(Dimethylamino)[2-(diphenylphosphino)phenyl]methyl]-2-(diphenylphosphino)ferrocene (acc to CAS); (RP)-1-[(R)-α-(Dimethylamino)-2-(diphenylphosphino)benzyl]-2-diphenylphosphinoferrocene; (2S)-1-[(R)-(二甲氨基)[2-(二苯基膦)苯基]甲基]-2-(二苯基膦)二茂铁（符合 CAS 标准）; (RP)-1-[(R)-α-(二甲胺基)-2-(二苯基膦)苄基]-2-二苯基膦二茂铁

Database IDs

• CAS Number: 1003012-96-1
• PubChem SID: 162234861; 24886571
• PubChem CID: 50898064

CALCULATED PROPERTIES

• Acid pKa: 12.848231
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.6225195
• LogD (pH = 7.4): 7.4258733
• Log P: 10.1021
• Molar Refractivity: 175.6703 cm^3
• Polarizability: 69.36859 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Optical Purity: ee: ≥99%
• Empirical Formula (Hill Notation): C43H39FeNP2

DETAILS

Sigma Aldrich - 73475

General description
sold in collaboration with Solvias AG
Packaging
1, 5 g in glass bottle
100, 500 mg in glass bottle