triethyl(2-{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)silane

• ChemBase ID: 136595
• Molecular Formular: C34H38S2Si2
• Molecular Mass: 566.96652
• Monoisotopic Mass: 566.19534628
• SMILES: CC[Si](CC)(CC)C#Cc1c2cc3ccsc3cc2c(c2c1cc1c(c2)ccs1)C#C[Si](CC)(CC)CC
• Canonical SMILES: CC[Si](C#Cc1c2cc3sccc3cc2c(c2c1cc1ccsc1c2)C#C[Si](CC)(CC)CC)(CC)CC
• InChI: InChI=1S/C34H38S2Si2/c1-7-37(8-2,9-3)19-15-27-29-21-25-13-17-36-34(25)24-32(29)28(16-20-38(10-4,11-5)12-6)30-22-26-14-18-35-33(26)23-31(27)30/h13-14,17-18,21-24H,7-12H2,1-6H3
• InChIKey: NYBWUHOMYZZKOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: triethyl(2-{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)silane
• IUPAC Traditional name: triethyl(2-{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)silane
• Synonyms: 5,11-Bis(triethylsilylethynyl)anthradithiophene; TES-ADT

Database IDs

• CAS Number: 851817-11-3
• PubChem SID: 162230865
• PubChem CID: 59204158

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 10.951
• LogD (pH = 7.4): 10.951
• Log P: 10.951
• Molar Refractivity: 154.8986 cm^3
• Polarizability: 71.056435 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: 306 nm in methylene chloride

Product Information

• Purity: >99%
• Loss on Drying: 0.5 wt. %, 250 °C
• Empirical Formula (Hill Notation): C34H38S2Si2

DETAILS

Sigma Aldrich - L754102

Other Notes
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