λ2-iron(2+) ion 3-[(1R)-1-azaniumylethyl]-4-(diphenylphosphanyl)cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide tetrafluoroboranuide

• ChemBase ID: 301317
• Molecular Formular: C24H25BF4FeNP
• Molecular Mass: 501.0853738
• Monoisotopic Mass: 501.11031722
• SMILES: C[C@H](C1=C[CH-]C=C1P(c1ccccc1)c1ccccc1)[NH3+].C1=C[CH-]C=C1.[Fe+2].[B-](F)(F)(F)F
• Canonical SMILES: [CH-]1C=CC=C1.F[B-](F)(F)F.C[C@H](C1=C[CH-]C=C1P(c1ccccc1)c1ccccc1)[NH3+].[Fe+2]
• InChI: InChI=1S/C19H19NP.C5H5.BF4.Fe/c1-15(20)18-13-8-14-19(18)21(16-9-4-2-5-10-16)17-11-6-3-7-12-17;1-2-4-5-3-1;2-1(3,4)5;/h2-15H,20H2,1H3;1-5H;;/q3*-1;+2/p+1/t15-;;;/m1.../s1
• InChIKey: VYQHAWJXSWNVJB-HKPSJHCMSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion 3-[(1R)-1-azaniumylethyl]-4-(diphenylphosphanyl)cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide tetrafluoroboranuide
• IUPAC Traditional name: λ^2-iron(2+) ion 3-[(1R)-1-ammonioethyl]-4-(diphenylphosphanyl)cyclopenta-2,4-dien-1-ide cyclopentadienide tetrafluoroborate
• Synonyms: (R)-1-[(S)-2-(Diphenylphosphino)ferrocenyl]ethylammonium tetrafluoroborate

Database IDs

• MDL Number: MFCD17019302

CALCULATED PROPERTIES

• Acid pKa: 12.883732
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): -0.2795634
• LogD (pH = 7.4): 1.1339175
• Log P: 4.8383
• Molar Refractivity: 101.4649 cm^3
• Polarizability: 35.84447 Å^3
• Polar Surface Area: 27.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97+%