(4-{5-[bis(3,5-di-tert-butyl-4-methoxyphenyl)phosphanyl]-2H-1,3-benzodioxol-4-yl}-2H-1,3-benzodioxol-5-yl)bis(3,5-di-tert-butyl-4-methoxyphenyl)phosphane; bis(chlorogold)

• ChemBase ID: 142606
• Molecular Formular: C74H100Au2Cl2O8P2
• Molecular Mass: 1644.367622
• Monoisotopic Mass: 1642.56018478
• SMILES: CC(C)(C)c1cc(cc(c1OC)C(C)(C)C)P(c1ccc2c(c1c1c(ccc3c1OCO3)P(c1cc(c(c(c1)C(C)(C)C)OC)C(C)(C)C)c1cc(c(c(c1)C(C)(C)C)OC)C(C)(C)C)OCO2)c1cc(c(c(c1)C(C)(C)C)OC)C(C)(C)C.Cl[Au].Cl[Au]
• Canonical SMILES: COc1c(cc(cc1C(C)(C)C)P(c1ccc2c(c1c1c3OCOc3ccc1P(c1cc(c(c(c1)C(C)(C)C)OC)C(C)(C)C)c1cc(c(c(c1)C(C)(C)C)OC)C(C)(C)C)OCO2)c1cc(c(c(c1)C(C)(C)C)OC)C(C)(C)C)C(C)(C)C.Cl[Au].Cl[Au]
• InChI: InChI=1S/C74H100O8P2.2Au.2ClH/c1-67(2,3)47-33-43(34-48(61(47)75-25)68(4,5)6)83(44-35-49(69(7,8)9)62(76-26)50(36-44)70(10,11)12)57-31-29-55-65(81-41-79-55)59(57)60-58(32-30-56-66(60)82-42-80-56)84(45-37-51(71(13,14)15)63(77-27)52(38-45)72(16,17)18)46-39-53(73(19,20)21)64(78-28)54(40-46)74(22,23)24;;;;/h29-40H,41-42H2,1-28H3;;;2*1H/q;2*+1;;/p-2
• InChIKey: JGHSUBIXHAXFOD-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{5-[bis(3,5-di-tert-butyl-4-methoxyphenyl)phosphanyl]-2H-1,3-benzodioxol-4-yl}-2H-1,3-benzodioxol-5-yl)bis(3,5-di-tert-butyl-4-methoxyphenyl)phosphane; bis(chlorogold)
• IUPAC Traditional name: (4-{5-[bis(3,5-di-tert-butyl-4-methoxyphenyl)phosphanyl]-2H-1,3-benzodioxol-4-yl}-2H-1,3-benzodioxol-5-yl)bis(3,5-di-tert-butyl-4-methoxyphenyl)phosphane; bis(gold chloride)
• Synonyms: (R)-DTBM-SEGPHOS® (AuCl)2; (R)-DTBM-SEGPHOS®(AuCl)2

Database IDs

• MDL Number: MFCD16621433
• PubChem SID: 162236832
• PubChem CID: 11622314

CALCULATED PROPERTIES

• Molar Refractivity: 349.0378 cm^3
• Polarizability: 138.4536 Å^3
• Polar Surface Area: 73.84 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 21.2264
• LogD (pH = 7.4): 21.2264
• Log P: 21.2264

PROPERTIES

Physical Property

• Melting Point: 292-296 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 24/25-26-45
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C74H100Au2Cl2O8P2

DETAILS

Sigma Aldrich - 714968

Packaging
100 mg in glass bottle
Legal Information
SEGPHOS is a registered trademark of Takasago Intl. Corp.