bis(λ2-iron(2+) ion) 3-(dicyclohexylphosphanyl)cyclopenta-2,4-dien-1-ide 3-[cyclopenta-1,4-dien-3-id-1-yl(phenyl)phosphanyl]-4-[(1R)-1-(dimethylamino)ethyl]cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide

• ChemBase ID: 143633
• Molecular Formular: C42H53Fe2NP2
• Molecular Mass: 745.514442
• Monoisotopic Mass: 745.23519896
• SMILES: C[C@H](C1=C[CH-]C=C1P(c1ccccc1)C1=C[CH-]C=C1)N(C)C.C1CCC(CC1)P(C1CCCCC1)C1=C[CH-]C=C1.C1=C[CH-]C=C1.[Fe+2].[Fe+2]
• Canonical SMILES: C1=CC=C[CH-]1.C1CCC(CC1)P(C1=C[CH-]C=C1)C1CCCCC1.C[C@H](C1=C[CH-]C=C1P(c1ccccc1)C1=C[CH-]C=C1)N(C)C.[Fe+2].[Fe+2]
• InChI: InChI=1S/C20H22NP.C17H26P.C5H5.2Fe/c1-16(21(2)3)19-14-9-15-20(19)22(18-12-7-8-13-18)17-10-5-4-6-11-17;1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;1-2-4-5-3-1;;/h4-16H,1-3H3;7-8,13-16H,1-6,9-12H2;1-5H;;/q-2;2*-1;2*+2/t16-,22?;;;;/m1..../s1
• InChIKey: RZHRELGUZPHGAM-OOGDEREYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(λ^2-iron(2+) ion) 3-(dicyclohexylphosphanyl)cyclopenta-2,4-dien-1-ide 3-[cyclopenta-1,4-dien-3-id-1-yl(phenyl)phosphanyl]-4-[(1R)-1-(dimethylamino)ethyl]cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide
• IUPAC Traditional name: bis(λ^2-iron(2+) ion) 3-(dicyclohexylphosphanyl)cyclopenta-2,4-dien-1-ide 3-[cyclopenta-1,4-dien-3-id-1-yl(phenyl)phosphanyl]-4-[(1R)-1-(dimethylamino)ethyl]cyclopenta-2,4-dien-1-ide cyclopentadienide
• Synonyms: 1-(Dicyclohexylphosphino)-1′-[(S)-[(1R)-2-[(1R)-1-(dimethylamino)ethyl]ferrocenyl]phenylphosphino]ferrocene (acc to CAS); Chenphos SL-F356-1; 1-Dicyclohexylphosphino-1′-{(S)-{(SP)-2-[(R)-1-(dimethylamino)ethyl]ferrocenyl}phenylphosphino}ferrocene

Database IDs

• CAS Number: 952586-19-5
• MDL Number: MFCD18827474
• PubChem SID: 162237851
• PubChem CID: 71311011

CALCULATED PROPERTIES

• Acid pKa: 13.11927
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.91085565
• LogD (pH = 7.4): 0.80226505
• Log P: 5.8094
• Molar Refractivity: 95.8984 cm^3
• Polarizability: 38.007717 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3

Product Information

• Purity: ≥97%; 97%
• Optical Purity: ee: ≥99%
• Empirical Formula (Hill Notation): C42H53Fe2NP2

DETAILS

Sigma Aldrich - 779075

General description
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