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849925-21-9 molecular structure
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λ2-iron(2+) ion 3-[(1S)-1-[bis(3,5-dimethylphenyl)phosphanyl]ethyl]-4-[2-(diphenylphosphanyl)phenyl]cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide

ChemBase ID: 140713
Molecular Formular: C46H44FeP2
Molecular Mass: 714.634082
Monoisotopic Mass: 714.22676217
SMILES and InChIs

SMILES:
Cc1cc(cc(c1)P(c1cc(cc(c1)C)C)[C@@H](C)C1=C[CH-]C=C1c1ccccc1P(c1ccccc1)c1ccccc1)C.C1=C[CH-]C=C1.[Fe+2]
Canonical SMILES:
C1=CC=C[CH-]1.Cc1cc(C)cc(c1)P([C@H](C1=C[CH-]C=C1c1ccccc1P(c1ccccc1)c1ccccc1)C)c1cc(C)cc(c1)C.[Fe+2]
InChI:
InChI=1S/C41H39P2.C5H5.Fe/c1-29-23-30(2)26-36(25-29)42(37-27-31(3)24-32(4)28-37)33(5)38-20-14-21-39(38)40-19-12-13-22-41(40)43(34-15-8-6-9-16-34)35-17-10-7-11-18-35;1-2-4-5-3-1;/h6-28,33H,1-5H3;1-5H;/q2*-1;+2/t33-;;/m0../s1
InChIKey:
CGPSMBVEMDTSCZ-NYPSMHOZSA-N

Cite this record

CBID:140713 http://www.chembase.cn/molecule-140713.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
λ2-iron(2+) ion 3-[(1S)-1-[bis(3,5-dimethylphenyl)phosphanyl]ethyl]-4-[2-(diphenylphosphanyl)phenyl]cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide
IUPAC Traditional name
λ2-iron(2+) ion 3-[(1S)-1-[bis(3,5-dimethylphenyl)phosphanyl]ethyl]-4-[2-(diphenylphosphanyl)phenyl]cyclopenta-2,4-dien-1-ide cyclopentadienide
Synonyms
Walphos SL-W006-2
(1R)-1-[(1S)-1-[Bis(3,5-dimethylphenyl)phosphino]ethyl]-2-[2-(diphenylphosphino)phenyl]ferrocene (acc to CAS)
(S)-1-{(SP)-2-[2-(Diphenylphosphino)phenyl]ferrocenyl}ethyldi(3,5-xylyl)phosphine
(1R)-1-[(1S)-1-[双(3,5-二甲基苯基)膦]乙基]-2-[2-(二苯基膦)苯基]二茂铁(符合 CAS 标准)
(S)-1-{(SP)-2-[2-(二苯基膦)苯基]二茂铁基}乙基二(3,5-二甲苯基)膦
CAS Number
849925-21-9
MDL Number
MFCD08561126
PubChem SID
24884235
162234953
PubChem CID
71310497

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
65680 external link Add to cart Please log in.
Data Source Data ID
PubChem 71310497 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.52562  H Acceptors
H Donor LogD (pH = 5.5) 11.5384 
LogD (pH = 7.4) 11.538367  Log P 12.5367 
Molar Refractivity 187.3504 cm3 Polarizability 74.509705 Å3
Polar Surface Area 0.0 Å2 Rotatable Bonds
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)
C46H44FeP2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 65680 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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