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831226-39-2 molecular structure
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λ2-iron(2+) ion bis(3-[bis(2-methylphenyl)phosphanyl]-4-[(S)-(dimethylamino)(phenyl)methyl]cyclopenta-2,4-dien-1-ide)

ChemBase ID: 140463
Molecular Formular: C56H58FeN2P2
Molecular Mass: 876.865642
Monoisotopic Mass: 876.34246063
SMILES and InChIs

SMILES:
Cc1ccccc1P(c1ccccc1C)C1=C[CH-]C=C1[C@H](c1ccccc1)N(C)C.Cc1ccccc1P(c1ccccc1C)C1=C[CH-]C=C1[C@H](c1ccccc1)N(C)C.[Fe+2]
Canonical SMILES:
CN([C@H](C1=C[CH-]C=C1P(c1ccccc1C)c1ccccc1C)c1ccccc1)C.CN([C@H](C1=C[CH-]C=C1P(c1ccccc1C)c1ccccc1C)c1ccccc1)C.[Fe+2]
InChI:
InChI=1S/2C28H29NP.Fe/c2*1-21-13-8-10-18-25(21)30(26-19-11-9-14-22(26)2)27-20-12-17-24(27)28(29(3)4)23-15-6-5-7-16-23;/h2*5-20,28H,1-4H3;/q2*-1;+2/t2*28-;/m00./s1
InChIKey:
IYQUIZGQTLBGDN-VRRQLQECSA-N

Cite this record

CBID:140463 http://www.chembase.cn/molecule-140463.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
λ2-iron(2+) ion bis(3-[bis(2-methylphenyl)phosphanyl]-4-[(S)-(dimethylamino)(phenyl)methyl]cyclopenta-2,4-dien-1-ide)
IUPAC Traditional name
λ2-iron(2+) ion bis(3-[bis(2-methylphenyl)phosphanyl]-4-[(S)-(dimethylamino)(phenyl)methyl]cyclopenta-2,4-dien-1-ide)
Synonyms
Mandyphos SL-M012-2
(1S,1′S)-1,1′-Bis[bis(2-methylphenyl)phosphino]-2,2′-bis[(S)-(dimethylamino)phenylmethyl]ferrocene (acc to CAS)
(RP,R′P)-1,1′-Bis[bis(2-methylphenyl)phosphino]-2,2′-bis[(S)-α-(dimethylamino)benzyl]ferrocene
(1S,1′S)-1,1′-双[双(2-甲苯基)膦基]-2,2′-双[(S)-(二甲氨基)苯基甲基]二茂铁(符合 CAS 标准)
(RP,R′P)-1,1′-双[双(2-甲苯基)膦基]-2,2′-双[(S)-α-(二甲氨基)苯甲基]二茂铁
CAS Number
831226-39-2
MDL Number
MFCD08459347
PubChem SID
24886570
162234707
PubChem CID
71310423

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
73474 external link Add to cart Please log in.
Data Source Data ID
PubChem 71310423 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.414858  H Acceptors
H Donor LogD (pH = 5.5) 3.2625067 
LogD (pH = 7.4) 5.072721  Log P 7.9765 
Molar Refractivity 130.1878 cm3 Polarizability 50.944626 Å3
Polar Surface Area 3.24 Å2 Rotatable Bonds 12 
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
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥97% expand Show data source
Optical Purity
ee: ≥99% expand Show data source
Empirical Formula (Hill Notation)
C56H58FeN2P2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 73474 external link
General description
sold in collaboration with Solvias AG
Packaging
1, 5 g in glass bottle
100, 500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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