tris(propan-2-yl)[2-(10-{2-[tris(propan-2-yl)silyl]ethynyl}anthracen-9-yl)ethynyl]silane

• ChemBase ID: 143596
• Molecular Formular: C36H50Si2
• Molecular Mass: 538.9532
• Monoisotopic Mass: 538.34510466
• SMILES: CC(C)[Si](C#Cc1c2ccccc2c(c2c1cccc2)C#C[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C
• Canonical SMILES: CC([Si](C(C)C)(C(C)C)C#Cc1c2ccccc2c(c2c1cccc2)C#C[Si](C(C)C)(C(C)C)C(C)C)C
• InChI: InChI=1S/C36H50Si2/c1-25(2)37(26(3)4,27(5)6)23-21-35-31-17-13-15-19-33(31)36(34-20-16-14-18-32(34)35)22-24-38(28(7)8,29(9)10)30(11)12/h13-20,25-30H,1-12H3
• InChIKey: FEAZNDXDTUMTIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(propan-2-yl)[2-(10-{2-[tris(propan-2-yl)silyl]ethynyl}anthracen-9-yl)ethynyl]silane
• IUPAC Traditional name: triisopropyl(2-{10-[2-(triisopropylsilyl)ethynyl]anthracen-9-yl}ethynyl)silane
• Synonyms: 9,10-Bis{2-[tris(1-methylethyl)silyl]ethynyl}anthracene; TIPS-anthracene; 9,10-Bis[(triisopropylsilyl)ethynyl]anthracene

Database IDs

• CAS Number: 862667-06-9
• MDL Number: MFCD15530143
• PubChem SID: 162237814
• PubChem CID: 71310996

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 11.293
• LogD (pH = 7.4): 11.293
• Log P: 11.293
• Molar Refractivity: 155.0264 cm^3
• Polarizability: 69.81515 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: solid
• Melting Point: 211-214 °C
• Fluorescence: λex 435 nm; λem 475 nm (concentration = 0.00002 mg/mL)
• Orbital energy: HOMO 5.6 eV (CV); LUMO 2.9 eV (CV)

Safety Information

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

Product Information

• Purity: >99%
• abs.: /394 nm 0.25821; /416 nm 0.61112; /442 nm 0.84016; λmax/274 nm 1.8732
• Empirical Formula (Hill Notation): C36H50Si2

DETAILS

Sigma Aldrich - 731439

Packaging
1 g in glass bottle
250 mg in glass bottle