λ2-iron(2+) ion bis(3-[bis(5-methylfuran-2-yl)phosphanyl]cyclopenta-2,4-dien-1-ide)

• ChemBase ID: 280884
• Molecular Formular: C30H28FeO4P2
• Molecular Mass: 570.333442
• Monoisotopic Mass: 570.08122014
• SMILES: c1(P(c2oc(cc2)C)C2=C[CH-]C=C2)oc(cc1)C.c1(P(c2oc(cc2)C)C2=C[CH-]C=C2)oc(cc1)C.[Fe+2]
• Canonical SMILES: Cc1ccc(o1)P(c1ccc(o1)C)C1=C[CH-]C=C1.Cc1ccc(o1)P(c1ccc(o1)C)C1=C[CH-]C=C1.[Fe+2]
• InChI: InChI=1S/2C15H14O2P.Fe/c2*1-11-7-9-14(16-11)18(13-5-3-4-6-13)15-10-8-12(2)17-15;/h2*3-10H,1-2H3;/q2*-1;+2
• InChIKey: LBQFGHNIRDZESS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion bis(3-[bis(5-methylfuran-2-yl)phosphanyl]cyclopenta-2,4-dien-1-ide)
• IUPAC Traditional name: λ^2-iron(2+) ion bis(3-[bis(5-methylfuran-2-yl)phosphanyl]cyclopenta-2,4-dien-1-ide)
• Synonyms: bis(cyclopentylbis(5-methylfuran-2-yl)phosphane) iron

Database IDs

• MDL Number: MFCD09971740
• PubChem SID: 180666415
• PubChem CID: 73994584

CALCULATED PROPERTIES

• Acid pKa: 12.9295225
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.0633
• LogD (pH = 7.4): 2.0632987
• Log P: 3.5908
• Molar Refractivity: 71.1127 cm^3
• Polarizability: 27.852285 Å^3
• Polar Surface Area: 26.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.463

Product Information

• Purity: 95%