4,7-Bis(5-bromo-4-dodecylthiophen-2-yl)-2,1,3-benzothiadiazole - CAS 1179993-72-6

Name: 4,7-Bis(5-bromo-4-dodecylthiophen-2-yl)-2,1,3-benzothiadiazole
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB070723
Product Name:	4,7-Bis(5-bromo-4-dodecylthiophen-2-yl)-2,1,3-benzothiadiazole
CAS:	1179993-72-6
Synonyms:	4,7-Bis(5-bromo-4-dodecylthiophen-2-yl)benzo[c][1,2,5]thiadiazole; 4,7-bis(5-bromo-4-dodecylthiophen-2-yl)-2,1,3-benzothiadiazole; 4,7-bis(5-bromo-4-dodecyl-2-thienyl)-2,1,3-benzothiadiazole

Technical Data

IUPAC Name:	4,7-bis(5-bromo-4-dodecylthiophen-2-yl)-2,1,3-benzothiadiazole
Molecular Weight:	794.85
Molecular Formula:	C38H54N2S3Br2
Canonical SMILES:	CCCCCCCCCCCCC1=C(SC(=C1)C2=CC=C(C3=NSN=C23)C4=CC(=C(S4)Br)CCCCCCCCCCCC)Br
InChI:	InChI=1S/C38H54Br2N2S3/c1-3-5-7-9-11-13-15-17-19-21-23-29-27-33(43-37(29)39)31-25-26-32(36-35(31)41-45-42-36)34-28-30(38(40)44-34)24-22-20-18-16-14-12-10-8-6-4-2/h25-28H,3-24H2,1-2H3
InChI Key:	ZFMZIVKXDPTWBS-UHFFFAOYSA-N

Complexity:	703
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	794.17954
Formal Charge:	0
Heavy Atom Count:	45
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	792.18159
Rotatable Bond Count:	24
Topological Polar Surface Area:	111Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	19