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899811-43-9 molecular structure
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tris(λ2-iron(2+) ion) bis(3-[cyclopenta-1,4-dien-3-id-1-yl(phenyl)phosphanyl]-4-[(1R)-1-(dimethylamino)ethyl]cyclopenta-2,4-dien-1-ide) bis(cyclopenta-2,4-dien-1-ide)

ChemBase ID: 143638
Molecular Formular: C50H54Fe3N2P2
Molecular Mass: 912.459682
Monoisotopic Mass: 912.1810355
SMILES and InChIs

SMILES:
C[C@H](C1=C[CH-]C=C1P(c1ccccc1)C1=C[CH-]C=C1)N(C)C.C[C@H](C1=C[CH-]C=C1P(c1ccccc1)C1=C[CH-]C=C1)N(C)C.C1=C[CH-]C=C1.C1=C[CH-]C=C1.[Fe+2].[Fe+2].[Fe+2]
Canonical SMILES:
[CH-]1C=CC=C1.[CH-]1C=CC=C1.CN([C@@H](C1=C[CH-]C=C1P(c1ccccc1)C1=C[CH-]C=C1)C)C.CN([C@@H](C1=C[CH-]C=C1P(c1ccccc1)C1=C[CH-]C=C1)C)C.[Fe+2].[Fe+2].[Fe+2]
InChI:
InChI=1S/2C20H22NP.2C5H5.3Fe/c2*1-16(21(2)3)19-14-9-15-20(19)22(18-12-7-8-13-18)17-10-5-4-6-11-17;2*1-2-4-5-3-1;;;/h2*4-16H,1-3H3;2*1-5H;;;/q2*-2;2*-1;3*+2/t2*16-,22?;;;;;/m11...../s1
InChIKey:
HZMMBYQKINSWIT-KATBJRPZSA-N

Cite this record

CBID:143638 http://www.chembase.cn/molecule-143638.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tris(λ2-iron(2+) ion) bis(3-[cyclopenta-1,4-dien-3-id-1-yl(phenyl)phosphanyl]-4-[(1R)-1-(dimethylamino)ethyl]cyclopenta-2,4-dien-1-ide) bis(cyclopenta-2,4-dien-1-ide)
IUPAC Traditional name
tris(λ2-iron(2+) ion) bis(3-[cyclopenta-1,4-dien-3-id-1-yl(phenyl)phosphanyl]-4-[(1R)-1-(dimethylamino)ethyl]cyclopenta-2,4-dien-1-ide) bis(cyclopentadienide)
Synonyms
1,1′-Bis[(S)-[(1R)-2-[(1R)-1-(dimethylamino)ethyl]ferrocenyl]phenylphosphino]ferrocene (acc to CAS)
1,1′-Bis{(S)-{(SP)-2-[(R)-1-(dimethylamino)ethyl]ferrocenyl}phenylphosphino}ferrocene
CAS Number
899811-43-9
MDL Number
MFCD18827476
PubChem SID
162237856
PubChem CID
71311021

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
779954 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311021 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.11927  H Acceptors
H Donor LogD (pH = 5.5) -0.91085565 
LogD (pH = 7.4) 0.80226505  Log P 5.8094 
Molar Refractivity 95.8984 cm3 Polarizability 38.007717 Å3
Polar Surface Area 3.24 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Purity
≥97% expand Show data source
97% expand Show data source
Optical Purity
ee: ≥99% expand Show data source
Empirical Formula (Hill Notation)
C50H54Fe3N2P2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 779954 external link
General description
sold in collaboration with Solvias AG

REFERENCES

REFERENCES

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PATENTS

PATENTS

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