λ2-iron(2+) ion 3-(diphenylphosphanyl)-4-[(4S)-4-(propan-2-yl)-4,5-dihydro-1,3-oxazol-2-yl]cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide dichlororuthenium triphenylphosphane

• ChemBase ID: 139672
• Molecular Formular: C46H43Cl2FeNOP2Ru
• Molecular Mass: 915.608242
• Monoisotopic Mass: 915.05898012
• SMILES: CC(C)[C@H]1COC(=N1)C1=C[CH-]C=C1P(c1ccccc1)c1ccccc1.c1ccc(cc1)P(c1ccccc1)c1ccccc1.C1=C[CH-]C=C1.Cl[Ru]Cl.[Fe+2]
• Canonical SMILES: C1=CC=C[CH-]1.c1ccc(cc1)P(c1ccccc1)c1ccccc1.CC([C@H]1COC(=N1)C1=C[CH-]C=C1P(c1ccccc1)c1ccccc1)C.Cl[Ru]Cl.[Fe+2]
• InChI: InChI=1S/C23H23NOP.C18H15P.C5H5.2ClH.Fe.Ru/c1-17(2)21-16-25-23(24-21)20-14-9-15-22(20)26(18-10-5-3-6-11-18)19-12-7-4-8-13-19;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-4-5-3-1;;;;/h3-15,17,21H,16H2,1-2H3;1-15H;1-5H;2*1H;;/q-1;;-1;;;2*+2/p-2/t21-;;;;;;/m1....../s1
• InChIKey: HKRAKCCJCUJLAW-KOFDSZFWSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion 3-(diphenylphosphanyl)-4-[(4S)-4-(propan-2-yl)-4,5-dihydro-1,3-oxazol-2-yl]cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide dichlororuthenium triphenylphosphane
• IUPAC Traditional name: λ^2-iron(2+) ion 3-(diphenylphosphanyl)-4-[(4S)-4-isopropyl-4,5-dihydro-1,3-oxazol-2-yl]cyclopenta-2,4-dien-1-ide cyclopentadienide dichlororuthenium triphenylphosphine
• Synonyms: (1R)-1-(Diphenylphosphino)-2-[(S)-4-isopropyl-2-oxazolin-2-yl]ferrocene Triphenylphosphine Ruthenium(II) chloride Complex (acc to CAS); Naud Catalyst SK-N003-2z; (S)-2-[(SP)-2-(Diphenylphosphino)ferrocenyl]-4-isopropyl-2-oxazoline triphenylphosphine ruthenium(II) dichloride Complex; (1R)-1-(二苯基膦)-2-[(S)-4-异丙基-2-噁唑啉-2-基]二茂铁三苯基膦氯化钌(II)络合物（符合 CAS 标准）; Naud 催化剂 SK-N003-2z; (S)-2-[(SP)-2-(二苯基膦)二茂铁基]-4-异丙基-2-噁唑啉三苯基膦二氯化钌(II)络合物

Database IDs

• CAS Number: 212133-11-4
• MDL Number: MFCD08459357
• PubChem SID: 162233920; 24889593
• PubChem CID: 71310266

CALCULATED PROPERTIES

• Acid pKa: 11.576605
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.311245
• LogD (pH = 7.4): 5.32213
• Log P: 6.2811
• Molar Refractivity: 107.9733 cm^3
• Polarizability: 42.36774 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 8
• 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): C46H43Cl2FeNOP2Ru

DETAILS

Sigma Aldrich - 91992

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