1,1'-[1]Benzothieno[3,2-b][1]benzothiophene-2,7-diylbis[1-octanone] - CAS 583050-67-3

Catalog:	BB072616
Product Name:	1,1'-[1]Benzothieno[3,2-b][1]benzothiophene-2,7-diylbis[1-octanone]
CAS:	583050-67-3
Synonyms:	1,1''-[1]Benzothieno[3,2-b][1]benzothiophene-2,7-diylbis[1-octanone]; 1,1'-([1]Benzothieno[3,2-b][1]benzothiophene-2,7-diyl)bis(1-octanone)

Technical Data

IUPAC Name:	1-(2-octanoyl-[1]benzothiolo[3,2-b][1]benzothiol-7-yl)octan-1-one
Description:	1,1'-[1]Benzothieno[3,2-b][1]benzothiophene-2,7-diylbis[1-octanone] is the intermediate in the synthesis of C8-BTBT (C015010), which is a soluble organic semicoductor used in solution-processed organic field-effect transistors.
Molecular Weight:	492.74
Molecular Formula:	C30H36O2S2
Canonical SMILES:	CCCCCCCC(=O)C1=CC2=C(C=C1)C3=C(S2)C4=C(S3)C=C(C=C4)C(=O)CCCCCCC
InChI:	InChI=1S/C30H36O2S2/c1-3-5-7-9-11-13-25(31)21-15-17-23-27(19-21)33-30-24-18-16-22(20-28(24)34-29(23)30)26(32)14-12-10-8-6-4-2/h15-20H,3-14H2,1-2H3
InChI Key:	JDLYZMYANFZDMH-UHFFFAOYSA-N

Complexity:	608
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	492.21567273
Formal Charge:	0
Heavy Atom Count:	34
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	492.21567273
Rotatable Bond Count:	14
Topological Polar Surface Area:	90.6Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	10.7