(2-{7,17-difluoro-12-[2-(triethylsilyl)ethynyl]-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaen-2-yl}ethynyl)triethylsilane

• ChemBase ID: 136607
• Molecular Formular: C34H36F2S2Si2
• Molecular Mass: 602.9474464
• Monoisotopic Mass: 602.17650266
• SMILES: CC[Si](CC)(CC)C#Cc1c2cc3cc(sc3cc2c(c2c1cc1c(c2)cc(s1)F)C#C[Si](CC)(CC)CC)F
• Canonical SMILES: CC[Si](C#Cc1c2cc3sc(cc3cc2c(c2c1cc1cc(sc1c2)F)C#C[Si](CC)(CC)CC)F)(CC)CC
• InChI: InChI=1S/C34H36F2S2Si2/c1-7-39(8-2,9-3)15-13-25-27-17-23-19-33(35)38-32(23)22-30(27)26(14-16-40(10-4,11-5)12-6)28-18-24-20-34(36)37-31(24)21-29(25)28/h17-22H,7-12H2,1-6H3
• InChIKey: AEOCOSISEQLPHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{7,17-difluoro-12-[2-(triethylsilyl)ethynyl]-6,16-dithiapentacyclo[11.7.0.0^3,^1^1.0^5,^9.0^1^5,^1^9]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaen-2-yl}ethynyl)triethylsilane
• IUPAC Traditional name: (2-{7,17-difluoro-12-[2-(triethylsilyl)ethynyl]-6,16-dithiapentacyclo[11.7.0.0^3,^1^1.0^5,^9.0^1^5,^1^9]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaen-2-yl}ethynyl)triethylsilane
• Synonyms: 2,8-Difluoro-5,11-bis(triethylsilylethynyl)anthradithiophene; diF-TES-ADT

Database IDs

• CAS Number: 1015071-21-2
• PubChem SID: 162230877
• PubChem CID: 58098920

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 11.079
• LogD (pH = 7.4): 11.079
• Log P: 11.079
• Molar Refractivity: 153.6512 cm^3
• Polarizability: 70.18938 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: 302 nm in methylene chloride

Product Information

• Purity: >99%
• Loss on Drying: 0.5 wt. %, 250 °C
• Empirical Formula (Hill Notation): C34H36F2S2Si2

DETAILS

Sigma Aldrich - L754099

Other Notes
Please note that Sigma-Aldrich does not collect analytical data for AldrichCPR products and that all sales are final. All AldrichCPR products, and other building blocks or screening compounds that are part of this collection, are also available as custom packaged libraries - for more details about this service or for further information on this product, please contact us at AldrichCPR@sial.com.