λ2-iron(2+) ion 5-tert-butyl-2,3-bis(diphenylphosphanyl)cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide

• ChemBase ID: 280883
• Molecular Formular: C38H36FeP2
• Molecular Mass: 610.484962
• Monoisotopic Mass: 610.16416191
• SMILES: C1(=C(P(c2ccccc2)c2ccccc2)[CH-]C(=C1)C(C)(C)C)P(c1ccccc1)c1ccccc1.[Fe+2].C1=CC=C[CH-]1
• Canonical SMILES: C1=CC=C[CH-]1.CC(C1=CC(=C([CH-]1)P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1)(C)C.[Fe+2]
• InChI: InChI=1S/C33H31P2.C5H5.Fe/c1-33(2,3)26-24-31(34(27-16-8-4-9-17-27)28-18-10-5-11-19-28)32(25-26)35(29-20-12-6-13-21-29)30-22-14-7-15-23-30;1-2-4-5-3-1;/h4-25H,1-3H3;1-5H;/q2*-1;+2
• InChIKey: JKRVUQYDOJPNLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion 5-tert-butyl-2,3-bis(diphenylphosphanyl)cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide
• IUPAC Traditional name: λ^2-iron(2+) ion 5-tert-butyl-2,3-bis(diphenylphosphanyl)cyclopenta-2,4-dien-1-ide cyclopentadienide
• Synonyms: [4-tert-butyl-2-(diphenylphosphanyl)cyclopentyl]diphenylphosphane cyclopentyl iron

Database IDs

• MDL Number: MFCD09971739
• PubChem SID: 180666414
• PubChem CID: 73994583

CALCULATED PROPERTIES

• Acid pKa: 10.006487
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.2686872
• LogD (pH = 7.4): 7.267691
• Log P: 9.8506
• Molar Refractivity: 151.5107 cm^3
• Polarizability: 59.980946 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 8.412

Product Information

• Purity: 95%