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1204324-09-3 molecular structure
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(2R,5R)-1-{[(2R,5R)-2,5-diphenylpyrrolidin-1-yl]methylidene}-2,5-diphenyl-1λ5-pyrrolidin-1-ylium; tetrafluoroboranuide

ChemBase ID: 136252
Molecular Formular: C33H33BF4N2
Molecular Mass: 544.4331328
Monoisotopic Mass: 544.26729235
SMILES and InChIs

SMILES:
[B-](F)(F)(F)F.c1ccc(cc1)[C@H]1CC[C@@H](N1/C=[N+]/1\[C@H](CC[C@@H]1c1ccccc1)c1ccccc1)c1ccccc1
Canonical SMILES:
c1ccc(cc1)[C@H]1CC[C@@H](N1/C=[N+]/1\[C@H](CC[C@@H]1c1ccccc1)c1ccccc1)c1ccccc1.F[B-](F)(F)F
InChI:
InChI=1S/C33H33N2.BF4/c1-5-13-26(14-6-1)30-21-22-31(27-15-7-2-8-16-27)34(30)25-35-32(28-17-9-3-10-18-28)23-24-33(35)29-19-11-4-12-20-29;2-1(3,4)5/h1-20,25,30-33H,21-24H2;/q+1;-1/t30-,31-,32-,33-;/m1./s1
InChIKey:
RKLHUHRTFDXZEQ-ZNOPIPGTSA-N

Cite this record

CBID:136252 http://www.chembase.cn/molecule-136252.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,5R)-1-{[(2R,5R)-2,5-diphenylpyrrolidin-1-yl]methylidene}-2,5-diphenyl-1λ5-pyrrolidin-1-ylium; tetrafluoroboranuide
IUPAC Traditional name
(2R,5R)-1-{[(2R,5R)-2,5-diphenylpyrrolidin-1-yl]methylidene}-2,5-diphenyl-1λ5-pyrrolidin-1-ylium tetrafluoroborate
Synonyms
Bis[(2R,5R)-diphenyl-1-pyrrolidinyl]methylium tetrafluoroborate
(2R,5R)-1-(((2R,5R)-2,5-Diphenylpyrrolidin-1-yl)methylene)-2,5-diphenylpyrrolidinium tetrafluoroborate
Bis[(2S,5S)-dimethyl-1-pyrrolidinyl]methylium tetrafluoroborate
(2S,5S)-1-(((2S,5S)-2,5-Dimethylpyrrolidin-1-yl)methylene)-2,5-dimethylpyrrolidinium tetrafluoroborate
双[(2R,5R)-二苯基-1-吡咯烷基]甲基四氟硼酸盐
(2R,5R)-1-(((2R,5R)-2,5-二苯基吡咯烷-1-基)亚甲基)-2,5-二苯基吡咯烷鎓四氟硼酸盐
双[(2S,5S)-二甲基-1-吡咯烷基]四氟硼酸甲鎓盐
(2S,5S)-1-(((2S,5S)-2,5-二甲基吡咯烷-1-基)亚甲基)-2,5-二甲基吡咯烷鎓四氟硼酸盐
CAS Number
1204324-09-3
MDL Number
MFCD16876057
PubChem SID
162230523
PubChem CID
46221763

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 46221763 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.186192  LogD (pH = 7.4) 4.186192 
Log P 4.186192  Molar Refractivity 155.4454 cm3
Polarizability 56.51556 Å3 Polar Surface Area 6.25 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>300 °C expand Show data source
112-118 °C expand Show data source
Optical Rotation
[α]22/D +144.0°, c = 0.5 in dichloromethane expand Show data source
[α]22/D -67.0°, c = 0.5 in chloroform expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C13H25BF4N2 expand Show data source
C33H33BF4N2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 716766 external link
Packaging
100 mg in glass bottle
Legal Information
Sold under license from Kanata Chemical Technologies Inc. for research purposes only.
Sigma Aldrich - 716774 external link
Packaging
100 mg in glass bottle
Legal Information
Sold under license from Kanata Chemical Technologies Inc. for research purposes only.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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