bis(1,4-dihydronaphthalene-1,4-dione); bis([1,3-bis(2,4,6-trimethylphenyl)-2,3-dihydro-1H-imidazol-2-ylidene]palladium)

• ChemBase ID: 139845
• Molecular Formular: C62H60N4O4Pd2
• Molecular Mass: 1138.0042
• Monoisotopic Mass: 1136.26842842
• SMILES: Cc1cc(c(c(c1)C)n1ccn(c1=[Pd])c1c(cc(cc1C)C)C)C.Cc1cc(c(c(c1)C)n1ccn(c1=[Pd])c1c(cc(cc1C)C)C)C.c1ccc2c(c1)C(=O)C=CC2=O.c1ccc2c(c1)C(=O)C=CC2=O
• Canonical SMILES: Cc1cc(C)cc(c1n1ccn(c1=[Pd])c1c(C)cc(cc1C)C)C.Cc1cc(C)cc(c1n1ccn(c1=[Pd])c1c(C)cc(cc1C)C)C.O=C1C=CC(=O)c2c1cccc2.O=C1C=CC(=O)c2c1cccc2
• InChI: InChI=1S/2C21H24N2.2C10H6O2.2Pd/c2*1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;2*11-9-5-6-10(12)8-4-2-1-3-7(8)9;;/h2*7-12H,1-6H3;2*1-6H
• InChIKey: ZTBFODSKEBBIJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(1,4-dihydronaphthalene-1,4-dione); bis([1,3-bis(2,4,6-trimethylphenyl)-2,3-dihydro-1H-imidazol-2-ylidene]palladium)
• IUPAC Traditional name: bis([1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]palladium); bis(naphthoquinone)
• Synonyms: Bis[1,3-dihydro-1,3-(2,4,6-trimethylphenyl)-2H-imidazol-2-ylidene]bis[μ-[(2,3-η)-1,4-naphthalenedione-κO]]di-palladium, CX 12; Naphthoquinone-1,3-bis(2,4,6-trimethylphenyl)-imidazole-2-ylidenepalladium(0), CX 12; Pd(0)-naphthochinone-1,3-Bis(2,4,6-tri-methylphenyl)imidazol-2-ylidene, CX 12; 1,3-Bis(2,4,6-trimethylphenyl)imidazol-2-ylidene (1,4-naphthoquinone)palladium(0) dimer; 双[1,3-二氢-1,3-(2,4,6-三甲基苯基)-2H-咪唑-2-亚基]双[μ-[(2,3-η)-1,4-萘二酮-κO]]二钯，CX 12; 萘醌-1,3-双(2,4,6-三甲基苯基)-咪唑-2-亚基钯(0)，CX 12; 钯(0)-萘醌-1,3-双(2,4,6-三甲基苯基)咪唑-2-亚基，CX 12; 1,3-双(2,4,6-三甲基苯基咪唑-2-亚基(1,4-萘醌)钯(0)二聚体

Database IDs

• CAS Number: 467220-49-1
• MDL Number: MFCD08705778
• PubChem SID: 24884468; 162234093
• PubChem CID: 11815667

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 8.0735235
• LogD (pH = 7.4): 8.099163
• Log P: 8.0995
• Molar Refractivity: 100.7353 cm^3
• Polarizability: 41.151188 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38-43
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H317-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Empirical Formula (Hill Notation): C62H60N4O4Pd2

DETAILS

Sigma Aldrich - 660272

Packaging
1 g in glass bottle
250 mg in glass bottle