bis(1,4-dihydronaphthalene-1,4-dione); bis({1,3-bis[2,6-bis(propan-2-yl)phenyl]-2,3-dihydro-1H-imidazol-2-yl}palladium)

• ChemBase ID: 139849
• Molecular Formular: C74H86N4O4Pd2
• Molecular Mass: 1308.33904
• Monoisotopic Mass: 1306.47187925
• SMILES: CC(C)c1cccc(c1N1C=CN(C1[Pd])c1c(cccc1C(C)C)C(C)C)C(C)C.CC(C)c1cccc(c1N1C=CN(C1[Pd])c1c(cccc1C(C)C)C(C)C)C(C)C.c1ccc2c(c1)C(=O)C=CC2=O.c1ccc2c(c1)C(=O)C=CC2=O
• Canonical SMILES: CC(c1cccc(c1N1C=CN(C1[Pd])c1c(cccc1C(C)C)C(C)C)C(C)C)C.CC(c1cccc(c1N1C=CN(C1[Pd])c1c(cccc1C(C)C)C(C)C)C(C)C)C.O=C1C=CC(=O)c2c1cccc2.O=C1C=CC(=O)c2c1cccc2
• InChI: InChI=1S/2C27H37N2.2C10H6O2.2Pd/c2*1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;2*11-9-5-6-10(12)8-4-2-1-3-7(8)9;;/h2*9-21H,1-8H3;2*1-6H
• InChIKey: SQNPUPJPLWQFHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(1,4-dihydronaphthalene-1,4-dione); bis({1,3-bis[2,6-bis(propan-2-yl)phenyl]-2,3-dihydro-1H-imidazol-2-yl}palladium)
• IUPAC Traditional name: bis([1,3-bis(2,6-diisopropylphenyl)-2H-imidazol-2-yl]palladium); bis(naphthoquinone)
• Synonyms: Naphthoquinone-1,3-bis(2,6-diisopropylphenyl)-imidazole-2-ylidene-palladium(0) dimer, CX 11; 1,3-Bis(2,6-diisopropylphenyl)imidazol-2-ylidene(1,4-naphthoquinone)palladium(0) dimer; 萘醌-1,3-双(2,6-二异丙基苯基)-咪唑-2-亚基-钯(0)二聚物，CX 11; 1,3-双(2,6-二异丙苯基)咪唑-2-亚基(1,4-萘醌)钯(0)二聚物

Database IDs

• CAS Number: 649736-75-4
• PubChem SID: 162234097
• PubChem CID: 71310359

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 10.296381
• LogD (pH = 7.4): 10.2964
• Log P: 10.2964
• Molar Refractivity: 127.1111 cm^3
• Polarizability: 52.452793 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 12
• 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: 43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Empirical Formula (Hill Notation): C74H84N4O4Pd2

DETAILS

Sigma Aldrich - 660388

Packaging
1 g in glass bottle
250 mg in glass bottle
Legal Information
Sold in cooperation with Umicore for research purposes only. US Patent US 6,316,380; WO2004014550, and foreign equivalents apply.