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

• ChemBase ID: 139040
• Molecular Formular: C26H28Cl2FeNPPd
• Molecular Mass: 618.651981
• Monoisotopic Mass: 616.97206539
• SMILES: C[C@H](C1=C[CH-]C=C1P(c1ccccc1)c1ccccc1)N(C)C.C1=C[CH-]C=C1.Cl[Pd]Cl.[Fe+2]
• Canonical SMILES: [CH-]1C=CC=C1.CN([C@@H](C1=C[CH-]C=C1P(c1ccccc1)c1ccccc1)C)C.Cl[Pd]Cl.[Fe+2]
• InChI: InChI=1S/C21H23NP.C5H5.2ClH.Fe.Pd/c1-17(22(2)3)20-15-10-16-21(20)23(18-11-6-4-7-12-18)19-13-8-5-9-14-19;1-2-4-5-3-1;;;;/h4-17H,1-3H3;1-5H;2*1H;;/q2*-1;;;2*+2/p-2/t17-;;;;;/m1...../s1
• InChIKey: SNFHKSPIFLPWCV-BATJUKGTSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion 3-[(1R)-1-(dimethylamino)ethyl]-4-(diphenylphosphanyl)cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide dichloropalladium
• IUPAC Traditional name: λ^2-iron(2+) ion 3-[(1R)-1-(dimethylamino)ethyl]-4-(diphenylphosphanyl)cyclopenta-2,4-dien-1-ide cyclopentadienide palladium chloride
• Synonyms: Dichloro[(R)-N,N-dimethyl-1-[(S)-2-(diphenylphosphino)ferrocenyl]ethylamine]palladium(II); 二氯[(R)-N,N-二甲基-1-[(S)-2-(二苯基膦)二茂铁基]乙胺]钯(II)

Database IDs

• CAS Number: 76374-09-9
• MDL Number: MFCD02091686
• PubChem SID: 162233291
• PubChem CID: 71310206

CALCULATED PROPERTIES

• Acid pKa: 12.880903
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.5569492
• LogD (pH = 7.4): 2.3215692
• Log P: 5.608
• Molar Refractivity: 100.2414 cm^3
• Polarizability: 39.624146 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 23/24/25-36/37/38-40
• Safety Statements: 26-28-36/37/39-45
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H315-H319-H331-H335-H351
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges

Product Information

• Activity: ~0.5 mol dichloromethane/mol
• Empirical Formula (Hill Notation): C26H21Cl2FeNPPd