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205319-10-4 molecular structure
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7,7-dichloro-17,17-dimethyl-6,6,8,8-tetraphenyl-15-oxa-6λ5,8λ5-diphospha-7-palladatetracyclo[11.3.1.05,16.09,14]heptadeca-1,3,5(16),9,11,13-hexaene-6,8-bis(ylium)-7,7-diuide

ChemBase ID: 295085
Molecular Formular: C39H32Cl2OP2Pd
Molecular Mass: 755.944302
Monoisotopic Mass: 754.03403026
SMILES and InChIs

SMILES:
CC1(c2cccc3c2Oc2c1cccc2[P+]([Pd-2]([P+]3(c1ccccc1)c1ccccc1)(Cl)Cl)(c1ccccc1)c1ccccc1)C
Canonical SMILES:
CC1(C)c2cccc3c2Oc2c1cccc2[P+]([Pd-2]([P+]3(c1ccccc1)c1ccccc1)(Cl)Cl)(c1ccccc1)c1ccccc1
InChI:
InChI=1S/C39H32OP2.2ClH.Pd/c1-39(2)33-25-15-27-35(41(29-17-7-3-8-18-29)30-19-9-4-10-20-30)37(33)40-38-34(39)26-16-28-36(38)42(31-21-11-5-12-22-31)32-23-13-6-14-24-32;;;/h3-28H,1-2H3;2*1H;/q;;;+2/p-2
InChIKey:
HEYONDYPXIUDCK-UHFFFAOYSA-L

Cite this record

CBID:295085 http://www.chembase.cn/molecule-295085.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7,7-dichloro-17,17-dimethyl-6,6,8,8-tetraphenyl-15-oxa-6λ5,8λ5-diphospha-7-palladatetracyclo[11.3.1.05,16.09,14]heptadeca-1,3,5(16),9,11,13-hexaene-6,8-bis(ylium)-7,7-diuide
IUPAC Traditional name
7,7-dichloro-17,17-dimethyl-6,6,8,8-tetraphenyl-15-oxa-6λ5,8λ5-diphospha-7-palladatetracyclo[11.3.1.05,16.09,14]heptadeca-1,3,5(16),9,11,13-hexaene-6,8-bis(ylium)-7,7-diuide
Synonyms
PdCl2(Xant-Phos)
Dichloro[9,9-dimethyl-4,5-bis(diphenylphosphino)xanthene]palladium(II)
CAS Number
205319-10-4
PubChem SID
180680616
PubChem CID
73994989

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 73994989 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 11.6624  LogD (pH = 7.4) 11.6624 
Log P 11.6624  Molar Refractivity 198.8985 cm3
Polarizability 77.6305 Å3 Polar Surface Area 9.23 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Crystalline solid expand Show data source
Melting Point
280-287°C dec. expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
43 expand Show data source
Safety Statements
24-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H317 expand Show data source
GHS Precautionary statements
P261-P280-P302+P352-P321-P363-P501 expand Show data source
Purity
Pd 14.1% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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