λ2-iron(2+) ion 3-{bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl}-4-[(R)-(dimethylamino)(phenyl)methyl]cyclopenta-2,4-dien-1-ide 3-{bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl}-4-[(S)-(dimethylamino)(phenyl)methyl]cyclopenta-2,4-dien-1-ide

• ChemBase ID: 162189
• Molecular Formular: C60H42F24FeN2P2
• Molecular Mass: 1364.7430788
• Monoisotopic Mass: 1364.17893739
• SMILES: [Fe+2].C1=C(C(=C[CH-]1)P(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)[C@H](c1ccccc1)N(C)C.[CH-]1C=C(C(=C1)P(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)[C@@H](c1ccccc1)N(C)C
• Canonical SMILES: CN([C@@H](C1=C[CH-]C=C1P(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ccccc1)C.CN([C@H](C1=C[CH-]C=C1P(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ccccc1)C.[Fe+2]
• InChI: InChI=1S/2C30H21F12NP.Fe/c2*1-43(2)26(17-7-4-3-5-8-17)24-9-6-10-25(24)44(22-13-18(27(31,32)33)11-19(14-22)28(34,35)36)23-15-20(29(37,38)39)12-21(16-23)30(40,41)42;/h2*3-16,26H,1-2H3;/q2*-1;+2/t2*26-;/m10./s1
• InChIKey: FEEUHADNHKTAEO-BRLFTNGRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion 3-{bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl}-4-[(R)-(dimethylamino)(phenyl)methyl]cyclopenta-2,4-dien-1-ide 3-{bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl}-4-[(S)-(dimethylamino)(phenyl)methyl]cyclopenta-2,4-dien-1-ide
• IUPAC Traditional name: λ^2-iron(2+) ion 3-{bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl}-4-[(R)-(dimethylamino)(phenyl)methyl]cyclopenta-2,4-dien-1-ide 3-{bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl}-4-[(S)-(dimethylamino)(phenyl)methyl]cyclopenta-2,4-dien-1-ide
• Synonyms: (1S,1'S)-1,1'-Bis[bis[3,5-bis(trifluoromethyl)phenyl]phosphino]-2,2'-bis[(S)-(dimethylamino)phenylmethyl]ferrocene

Database IDs

• CAS Number: 849925-10-6
• PubChem SID: 162256324
• PubChem CID: 71314036

CALCULATED PROPERTIES

• Acid pKa: 12.845528
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.8593063
• LogD (pH = 7.4): 7.6695256
• Log P: 10.5733
• Molar Refractivity: 144.0002 cm^3
• Polarizability: 51.91217 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - B412950

Used in the process for preparing α-carboxamide pyrrolidine derivatives. Coordination compound.

REFERENCES

• Lygo, B., et al.: Tetrahedron Lett., 50, 3363 (2009)