[1,3-bis(2,4,6-trimethylphenyl)-2,3-dihydro-1H-imidazol-2-ylidene](chloro)gold

• ChemBase ID: 142857
• Molecular Formular: C21H24AuClN2
• Molecular Mass: 536.84821
• Monoisotopic Mass: 536.12936946
• SMILES: Cc1cc(c(c(c1)C)n1ccn(/c/1=[Au]/Cl)c1c(cc(cc1C)C)C)C
• Canonical SMILES: Cl/[Au]=c/1\n(ccn1c1c(C)cc(cc1C)C)c1c(C)cc(cc1C)C
• InChI: InChI=1S/C21H24N2.Au.ClH/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;;/h7-12H,1-6H3;;1H/q;+1;/p-1
• InChIKey: YFUIKJIITPMUAT-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [1,3-bis(2,4,6-trimethylphenyl)-2,3-dihydro-1H-imidazol-2-ylidene](chloro)gold
• IUPAC Traditional name: [1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene](chloro)gold
• Synonyms: 1,3-Bis(2,4,6-trimethylphenyl)imidazol-2-ylidene gold(I) chloride; Chloro[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]gold(I); 1,3-双(2,4,6-三甲苯基)咪唑-2-亚基氯化金(I); 氯[1,3-双(2,4,6-三甲苯基)咪唑-2-亚基]金(I)

Database IDs

• MDL Number: MFCD11656059
• PubChem SID: 162237083
• PubChem CID: 71310802

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 8.763818
• LogD (pH = 7.4): 8.763998
• Log P: 8.764
• Molar Refractivity: 106.8716 cm^3
• Polarizability: 45.750786 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C21H24AuClN2

DETAILS

Sigma Aldrich - 696501

Packaging
100, 500 mg in glass bottle
Application
Gold Catalysts - 21st Century ′Gold Rush′