triethyl(2-{13-[2-(triethylsilyl)ethynyl]pentacen-6-yl}ethynyl)silane

• ChemBase ID: 144432
• Molecular Formular: C38H42Si2
• Molecular Mass: 554.91108
• Monoisotopic Mass: 554.28250441
• SMILES: CC[Si](CC)(CC)C#Cc1c2cc3ccccc3cc2c(c2c1cc1ccccc1c2)C#C[Si](CC)(CC)CC
• Canonical SMILES: CC[Si](C#Cc1c2cc3ccccc3cc2c(c2c1cc1ccccc1c2)C#C[Si](CC)(CC)CC)(CC)CC
• InChI: InChI=1S/C38H42Si2/c1-7-39(8-2,9-3)23-21-33-35-25-29-17-13-15-19-31(29)27-37(35)34(22-24-40(10-4,11-5)12-6)38-28-32-20-16-14-18-30(32)26-36(33)38/h13-20,25-28H,7-12H2,1-6H3
• InChIKey: WSBQAUOFFOKRMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: triethyl(2-{13-[2-(triethylsilyl)ethynyl]pentacen-6-yl}ethynyl)silane
• IUPAC Traditional name: triethyl(2-{13-[2-(triethylsilyl)ethynyl]pentacen-6-yl}ethynyl)silane
• Synonyms: TES pentacene; 6,13-Bis((triethylsilyl)ethynyl)pentacene

Database IDs

• CAS Number: 398128-81-9
• PubChem SID: 162238647
• PubChem CID: 15530604

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 11.4638
• LogD (pH = 7.4): 11.4638
• Log P: 11.4638
• Molar Refractivity: 161.1188 cm^3
• Polarizability: 74.023994 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 261-266 °C
• Semiconductor Properties: P-type (mobility=10-5 cm2/V·s)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: ≥99% (HPLC)
• Empirical Formula (Hill Notation): C38H42Si2

DETAILS

Sigma Aldrich - 739278

Application
TES-Pentacene can be used as a p-type semiconductor and also as an additive when combined with other semiconducting materials such as poly-3-hexylthiophene (P3HT) for use in Organic Photovoltaic Devices.
Packaging
100, 500 mg in glass bottle