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Chemistry & Biochemicals
Catalysts
Chiral Catalysts
(11aR)-3,7-Bis[3,5-bis(trifluoromethyl)phenyl]-10,11,12,13-tetrahydro-5-hydroxy-5-oxide-diindeno[7,1-de:1'',7''-fg][1,3,2]dioxaphosphocin - ≥98%, high purity , CAS No.1297613-76-3
(11aR)-3,7-Bis[3,5-bis(trifluoromethyl)phenyl]-10,11,12,13-tetrahydro-5-hydroxy-5-oxide-diindeno[7,1-de:1'',7''-fg][1,3,2]dioxaphosphocin - ≥98%, high purity , CAS No.1297613-76-3
Catalysts & Chiral Catalysts
Basic Description
Synonyms
SZXXNKRVJAEGKW-UHFFFAOYSA-N | 1,10-bis[3,5-bis(trifluoromethyl)phenyl]-12-hydroxy-4,5,6,7-tetrahydroiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocine 12-oxide | Diindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocin, 3,7-bis[3,5-bis(trifluoromethyl)phenyl]-10,11,1
Specifications & Purity
≥98%
Storage Temp
Store at 2-8°C,Argon charged
Shipped In
Wet ice
This product requires cold chain shipping. Ground and other economy services are not available.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Phenylpropanoids and polyketides
Class
Diarylheptanoids
Subclass
Linear diarylheptanoids
Intermediate Tree Nodes
Not available
Direct Parent
Linear diarylheptanoids
Alternative Parents
Aryl phosphodiesters Trifluoromethylbenzenes Indanes Oxacyclic compounds Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Linear 1,7-diphenylheptane skeleton - Aryl phosphodiester - Aryl phosphate - Trifluoromethylbenzene - Indane - Monocyclic benzene moiety - Benzenoid - Organic phosphoric acid derivative - Oxacycle - Organoheterocyclic compound - Alkyl fluoride - Organofluoride - Organooxygen compound - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alkyl halide - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
Pubchem Sid
504770968
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504770968
IUPAC Name
1,10-bis[3,5-bis(trifluoromethyl)phenyl]-12-hydroxy-4,5,6,7-tetrahydroiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocine 12-oxide
INCHI
InChI=1S/C33H19F12O4P/c34-30(35,36)19-9-17(10-20(13-19)31(37,38)39)23-3-1-15-5-7-29-8-6-16-2-4-24(28(26(16)29)49-50(46,47)48-27(23)25(15)29)18-11-21(32(40,41)42)14-22(12-18)33(43,44)45/h1-4,9-14H,5-8H2,(H,46,47)
InChIKey
SZXXNKRVJAEGKW-UHFFFAOYSA-N
Smiles
C1CC23CCC4=C2C(=C(C=C4)C5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F)OP(=O)(OC6=C(C=CC1=C36)C7=CC(=CC(=C7)C(F)(F)F)C(F)(F)F)O
Isomeric SMILES
C1CC23CCC4=C2C(=C(C=C4)C5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F)OP(=O)(OC6=C(C=CC1=C36)C7=CC(=CC(=C7)C(F)(F)F)C(F)(F)F)O
Molecular Weight
738.46
Reaxy-Rn
21523193
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21523193&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
738.500 g/mol
XLogP3
10.400
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
16
Rotatable Bond Count
2
Exact Mass
738.083 Da
Monoisotopic Mass
738.083 Da
Topological Polar Surface Area
55.800 Ų
Heavy Atom Count
50
Formal Charge
0
Complexity
1180.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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