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927396-01-8 molecular structure
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(2-{2-[bis(3,4,5-trimethoxyphenyl)phosphanyl]-6-methoxyphenyl}-3-methoxyphenyl)bis(3,4,5-trimethoxyphenyl)phosphane

ChemBase ID: 140746
Molecular Formular: C50H56O14P2
Molecular Mass: 942.918762
Monoisotopic Mass: 942.31452973
SMILES and InChIs

SMILES:
COc1cccc(c1c1c(cccc1P(c1cc(c(c(c1)OC)OC)OC)c1cc(c(c(c1)OC)OC)OC)OC)P(c1cc(c(c(c1)OC)OC)OC)c1cc(c(c(c1)OC)OC)OC
Canonical SMILES:
COc1cccc(c1c1c(OC)cccc1P(c1cc(OC)c(c(c1)OC)OC)c1cc(OC)c(c(c1)OC)OC)P(c1cc(OC)c(c(c1)OC)OC)c1cc(OC)c(c(c1)OC)OC
InChI:
InChI=1S/C50H56O14P2/c1-51-33-17-15-19-43(65(29-21-35(53-3)47(61-11)36(22-29)54-4)30-23-37(55-5)48(62-12)38(24-30)56-6)45(33)46-34(52-2)18-16-20-44(46)66(31-25-39(57-7)49(63-13)40(26-31)58-8)32-27-41(59-9)50(64-14)42(28-32)60-10/h15-28H,1-14H3
InChIKey:
JZCMGMXFWZWFRX-UHFFFAOYSA-N

Cite this record

CBID:140746 http://www.chembase.cn/molecule-140746.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-{2-[bis(3,4,5-trimethoxyphenyl)phosphanyl]-6-methoxyphenyl}-3-methoxyphenyl)bis(3,4,5-trimethoxyphenyl)phosphane
IUPAC Traditional name
(2-{2-[bis(3,4,5-trimethoxyphenyl)phosphanyl]-6-methoxyphenyl}-3-methoxyphenyl)bis(3,4,5-trimethoxyphenyl)phosphane
Synonyms
(R)-3,4,5-MeO-MeOBIPHEP
SL-A104-1
(R)-2,2′-Bis[bis(3,4,5-trimethoxyphenyl)phosphino]-6,6′-dimethoxy-1,1′-biphenyl
(R)-(6,6′-Dimethoxybiphenyl-2,2′-diyl)bis[bis(3,4,5-trimethoxyphenyl)phosphine]
(S)-3,4,5-MeO-MeOBIPHEP
SL-A104-2
(S)-2,2′-Bis[bis(3,4,5-trimethoxyphenyl)phosphino]-6,6′-dimethoxy-1,1′-biphenyl
(S)-(6,6′-Dimethoxybiphenyl-2,2′-diyl)bis[bis(3,4,5-trimethoxyphenyl)phosphine]
(R)-2,2′-二[双(3,4,5-三甲氧基苯基)膦]-6,6′-二甲氧基-1,1′-联苯
(R)-(6,6′-二甲氧基联苯-2,2′-二基)二[双(3,4,5-三甲氧基苯基)膦]
(S)-2,2′-二[双(3,4,5-三甲氧基苯基)膦]-6,6′-二甲氧基-1,1′-联苯
(S)-(6,6′-二甲氧基联苯-2,2′-二基)二[双(3,4,5-三甲氧基苯基)膦]
CAS Number
927396-01-8
256390-47-3
MDL Number
MFCD09753007
PubChem SID
162234986
PubChem CID
21806702

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 21806702 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors 14  H Donor
LogD (pH = 5.5) 6.3132  LogD (pH = 7.4) 6.3132 
Log P 6.3132  Molar Refractivity 252.8088 cm3
Polarizability 100.34698 Å3 Polar Surface Area 129.22 Å2
Rotatable Bonds 20  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
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)
C50H56O14P2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 29527 external link
General description
sold in collaboration with Solvias AG
Packaging
1, 5 g in glass bottle
100, 500 mg in glass bottle
Application
Atropisomeric MeOBIPHEP ligands
Sigma Aldrich - 29526 external link
General description
sold in collaboration with Solvias AG
Packaging
1, 5 g in glass bottle
100, 500 mg in glass bottle
Application
Atropisomeric MeOBIPHEP ligands

REFERENCES

REFERENCES

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PATENTS

PATENTS

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