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528521-89-3 molecular structure
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7'-[bis(3,5-dimethylphenyl)phosphanyl]-2,2',3,3'-tetrahydro-1,1'-spirobi[indene]-7-ylbis(3,5-dimethylphenyl)phosphane

ChemBase ID: 141852
Molecular Formular: C49H50P2
Molecular Mass: 700.868822
Monoisotopic Mass: 700.33877486
SMILES and InChIs

SMILES:
Cc1cc(cc(c1)P(c1cccc2c1C1(CC2)CCc2c1c(ccc2)P(c1cc(cc(c1)C)C)c1cc(cc(c1)C)C)c1cc(cc(c1)C)C)C
Canonical SMILES:
Cc1cc(C)cc(c1)P(c1cccc2c1C1(CC2)CCc2c1c(ccc2)P(c1cc(C)cc(c1)C)c1cc(C)cc(c1)C)c1cc(C)cc(c1)C
InChI:
InChI=1S/C49H50P2/c1-31-19-32(2)24-41(23-31)50(42-25-33(3)20-34(4)26-42)45-13-9-11-39-15-17-49(47(39)45)18-16-40-12-10-14-46(48(40)49)51(43-27-35(5)21-36(6)28-43)44-29-37(7)22-38(8)30-44/h9-14,19-30H,15-18H2,1-8H3
InChIKey:
AZSBNBQMIMQOPG-UHFFFAOYSA-N

Cite this record

CBID:141852 http://www.chembase.cn/molecule-141852.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7'-[bis(3,5-dimethylphenyl)phosphanyl]-2,2',3,3'-tetrahydro-1,1'-spirobi[indene]-7-ylbis(3,5-dimethylphenyl)phosphane
IUPAC Traditional name
7'-[bis(3,5-dimethylphenyl)phosphanyl]-2,2',3,3'-tetrahydro-1,1'-spirobi[indene]-7-ylbis(3,5-dimethylphenyl)phosphane
Synonyms
(R)-(+)-7,7′-Bis[di(3,5-dimethylphenyl)phosphino]-1,1′-spirobiindane
(R)-(+)-7,7′-Bis[di(3,5-dimethylphenyl)phosphino]-2,2′,3,3′-tetrahydro-1,1′-spirobiindene
(R)-Xyl-SDP
(S)-(-)-7,7′-Bis[di(3,5-dimethylphenyl)phosphino]-1,1′-spirobiindane
(S)-(-)-7,7′-Bis[di(3,5-dimethylphenyl)phosphino]-2,2′,3,3′-tetrahydro-1,1′-spirobiindene
(S)-Xyl-SDP
(R)-7,7′-双[二(3,5-二甲基苯基)膦基]-2,2′,3,3′-四氢-1,1′-螺二茚
(R)-7,7′-双[二(3,5-二甲基苯基羟亚磷基)]-1,1′-螺二氢茚
(S)-7,7′-双[二(3,5-二甲基苯基)膦基]-2,2′,3,3′-四氢-1,1′-螺二茚
(S)-7,7′-双[二(3,5-二甲基苯基羟亚磷基)]-1,1′-螺二氢茚
CAS Number
528521-89-3
917377-75-4
MDL Number
MFCD08459343
PubChem SID
162236086
PubChem CID
11309256

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11309256 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 14.675  LogD (pH = 7.4) 14.675 
Log P 14.675  Molar Refractivity 233.2507 cm3
Polarizability 85.55407 Å3 Polar Surface Area 0.0 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
Optical Rotation
[α]22/D +64.0, c = 1 in chloroform expand Show data source
[α]22/D -62.0°, c = 1 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 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Empirical Formula (Hill Notation)
C49H50P2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 700843 external link
Packaging
50 mg in glass bottle
Sigma Aldrich - 700851 external link
Packaging
50 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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