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849920-73-6 molecular structure
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λ1-rhodium(1+) ion (2S,5S)-1-{2-[(2S,5S)-2,5-dimethylphospholan-1-yl]-1-benzothiophen-3-yl}-2,5-dimethylphospholane cycloocta-1,5-diene tetrafluoroboranuide

ChemBase ID: 139670
Molecular Formular: C28H40BF4P2RhS
Molecular Mass: 660.3398348
Monoisotopic Mass: 660.14101782
SMILES and InChIs

SMILES:
[B-](F)(F)(F)F.C[C@@H]1P([C@H](CC1)C)c1c(sc2c1cccc2)P1[C@H](CC[C@@H]1C)C.C1C=CCCC=CC1.[Rh+]
Canonical SMILES:
C1CC=CCCC=C1.F[B-](F)(F)F.C[C@H]1CC[C@@H](P1c1c(sc2c1cccc2)P1[C@@H](C)CC[C@@H]1C)C.[Rh+]
InChI:
InChI=1S/C20H28P2S.C8H12.BF4.Rh/c1-13-9-10-14(2)21(13)19-17-7-5-6-8-18(17)23-20(19)22-15(3)11-12-16(22)4;1-2-4-6-8-7-5-3-1;2-1(3,4)5;/h5-8,13-16H,9-12H2,1-4H3;1-2,7-8H,3-6H2;;/q;;-1;+1/t13-,14-,15-,16-;;;/m0.../s1
InChIKey:
WRSSNSWNSIHAGU-KXSXXMSISA-N

Cite this record

CBID:139670 http://www.chembase.cn/molecule-139670.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
λ1-rhodium(1+) ion (2S,5S)-1-{2-[(2S,5S)-2,5-dimethylphospholan-1-yl]-1-benzothiophen-3-yl}-2,5-dimethylphospholane cycloocta-1,5-diene tetrafluoroboranuide
IUPAC Traditional name
λ1-rhodium(1+) ion (2S,5S)-1-{2-[(2S,5S)-2,5-dimethylphospholan-1-yl]-1-benzothiophen-3-yl}-2,5-dimethylphospholane 1,5-cyclooctadiene tetrafluoroborate
Synonyms
Methyl-Butiphane SK-P005-2a
2,3-Bis[(2S,5S)-2,5-dimethylphospholano]benzo[b]thiophene cyclooctadiene rhodium(I) tetrafluoroborate complex
(S,S,S,S)-2,3-双(2,5-二甲基-磷烷基)苯并[b]噻吩环辛二烯四氟硼酸铑(I)络合物
CAS Number
849920-73-6
MDL Number
MFCD08561120
PubChem SID
24877977
162233918
PubChem CID
16216974

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
53362 external link Add to cart Please log in.
Data Source Data ID
PubChem 16216974 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.8437  LogD (pH = 7.4) 4.8437 
Log P 4.8437  Molar Refractivity 103.1378 cm3
Polarizability 42.5953 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)
C28H40BF4P2RhS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 53362 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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INTERNET

INTERNET

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