cyclopenta-2,4-dien-1-yl[(1S)-3-[(1S)-1-(dimethylamino)ethyl]-2-(diphenylphosphanyl)cyclopenta-2,4-dien-1-yl]iron

• ChemBase ID: 89780
• Molecular Formular: C26H28FeNP
• Molecular Mass: 441.325981
• Monoisotopic Mass: 441.13087403
• SMILES: N(C)([C@H](C1=C(P(c2ccccc2)c2ccccc2)[C@H](C=C1)[Fe]C1C=CC=C1)C)C
• Canonical SMILES: CN([C@H](C1=C([C@H](C=C1)[Fe]C1C=CC=C1)P(c1ccccc1)c1ccccc1)C)C
• InChI: InChI=1S/C21H23NP.C5H5.Fe/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;/t17-;;/m0../s1
• InChIKey: RCAFPSZHKFOLEE-RMRYJAPISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclopenta-2,4-dien-1-yl[(1S)-3-[(1S)-1-(dimethylamino)ethyl]-2-(diphenylphosphanyl)cyclopenta-2,4-dien-1-yl]iron
• IUPAC Traditional name: cyclopenta-2,4-dien-1-yl[(1S)-3-[(1S)-1-(dimethylamino)ethyl]-2-(diphenylphosphanyl)cyclopenta-2,4-dien-1-yl]iron
• Synonyms: (S)-(+)-N,N-Dimethyl-1-(2-diphenylphosphino)ferrocenylethylamine

Database IDs

• CAS Number: 55650-58-3
• MDL Number: MFCD00075285
• PubChem SID: 162076636
• PubChem CID: 44119565

CALCULATED PROPERTIES

• Acid pKa: 11.992585
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3940047
• LogD (pH = 7.4): 3.158411
• Log P: 4.6045
• Molar Refractivity: 125.7274 cm^3
• Polarizability: 50.537292 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141-143°C

Safety Information

• Storage Warning: Irritant/Air Sensitive