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: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,7-dichloro-17,17-dimethyl-6,6,8,8-tetraphenyl-15-oxa-6λ^5,8λ^5-diphospha-7-palladatetracyclo[11.3.1.0^5,^1^6.0^9,^1^4]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-6λ^5,8λ^5-diphospha-7-palladatetracyclo[11.3.1.0^5,^1^6.0^9,^1^4]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)

Database IDs

• CAS Number: 205319-10-4
• PubChem SID: 180680616
• PubChem CID: 73994989

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 11.6624
• LogD (pH = 7.4): 11.6624
• Log P: 11.6624
• Molar Refractivity: 198.8985 cm^3
• Polarizability: 77.6305 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Crystalline solid
• Melting Point: 280-287°C dec.

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 43
• Safety Statements: 24-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H317
• GHS Precautionary statements: P261-P280-P302+P352-P321-P363-P501

Product Information

• Purity: Pd 14.1%