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

• ChemBase ID: 139806
• Molecular Formular: C43H63FeNP2
• Molecular Mass: 711.759542
• Monoisotopic Mass: 711.37851178
• SMILES: CN(C)[C@@H](c1ccccc1P(C1CCCCC1)C1CCCCC1)C1=C[CH-]C=C1P(C1CCCCC1)C1CCCCC1.[Fe+2].C1=C[CH-]C=C1
• 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/C38H58NP2.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;/h15-17,26-33,38H,3-14,18-25H2,1-2H3;1-5H;/q2*-1;+2/t38-;;/m0../s1
• InChIKey: ZCLAIXUMNAWCKI-ZCLNGFLVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion 3-(dicyclohexylphosphanyl)-4-[(S)-[2-(dicyclohexylphosphanyl)phenyl](dimethylamino)methyl]cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide
• IUPAC Traditional name: λ^2-iron(2+) ion 3-(dicyclohexylphosphanyl)-4-[(S)-[2-(dicyclohexylphosphanyl)phenyl](dimethylamino)methyl]cyclopenta-2,4-dien-1-ide cyclopentadienide
• Synonyms: Taniaphos SL-T002-2; (1R)-1-(Dicyclohexylphosphino)-2-[(S)-[2-(dicyclohexylphosphino)phenyl](dimethylamino)methyl]ferrocene (acc to CAS); (SP)-1-Dicyclohexylphosphino-2-[(S)-α-(dimethylamino)-2-(dicyclohexylphosphino)benzyl]ferrocene; (1R)-1-(二环己基膦)-2-[(S)-[2-(二环己基膦)苯基](二甲氨基)甲基]二茂铁（符合 CAS 标准）; (SP)-1-二环己基膦-2-[(S)-α-(二甲氨基)-2-(二环己基膦)苄基]二茂铁

Database IDs

• CAS Number: 914089-00-2
• MDL Number: MFCD04117706
• PubChem SID: 162234054; 24846078
• PubChem CID: 71310340

CALCULATED PROPERTIES

• Acid pKa: 15.711551
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.451463
• LogD (pH = 7.4): 6.754647
• Log P: 10.1457
• Molar Refractivity: 180.4199 cm^3
• Polarizability: 72.164825 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

Product Information

• Purity: ≥97%
• Optical Purity: ee: ≥99%
• Empirical Formula (Hill Notation): C43H63FeNP2

DETAILS

Sigma Aldrich - 07542

General description
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