2,6-Dibromo-N,N'-bis(2-ethylhexyl)-1,8:4,5-naphthalenetetracarboxdiimide - CAS 1088205-02-0

Catalog:	BB055746
Product Name:	2,6-Dibromo-N,N'-bis(2-ethylhexyl)-1,8:4,5-naphthalenetetracarboxdiimide
CAS:	1088205-02-0
Synonyms:	N,N'-Bis(2-ethylhexyl)-2,6-dibromo-1,4,5,8-naphthalenetetracarboxylic Diimide;N,N'-Bis(2-ethylhexyl)-2,6-dibromonaphthalene-1,4,5,8-bis(dicarboximide);N,N'-Bis(2-ethylhexyl)-2,6-dibromonaphthalene-1,4,5,8-tetracarboxylic Acid Diimide;N,N'-Di(2-ethylhexyl)-2,6-dibromo-1,4,5,8-naphthalenediimide

Technical Data

IUPAC Name:	2,9-dibromo-6,13-bis(2-ethylhexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
Description:	2,6-Dibromo-N,N'-bis(2-ethylhexyl)-1,8:4,5-naphthalenetetracarboxdiimide is used in the formation of naphthalene diimide-based polymer for polymer solar cells.
Molecular Weight:	648.43
Molecular Formula:	C30H36N2O4Br2
Canonical SMILES:	CCCCC(CC)CN1C(=O)C2=CC(=C3C4=C2C(=C(C=C4C(=O)N(C3=O)CC(CC)CCCC)Br)C1=O)Br
InChI:	InChI=1S/C30H36Br2N2O4/c1-5-9-11-17(7-3)15-33-27(35)19-13-22(32)26-24-20(14-21(31)25(23(19)24)29(33)37)28(36)34(30(26)38)16-18(8-4)12-10-6-2/h13-14,17-18H,5-12,15-16H2,1-4H3
InChI Key:	IMWDVKCSASRBSW-UHFFFAOYSA-N
References:	Jia, Tao, et al. Huaxue Xuebao, 75(8), 808-818 (2017).

Complexity:	841
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	648.10213
Formal Charge:	0
Heavy Atom Count:	38
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	646.10418
Rotatable Bond Count:	12
Topological Polar Surface Area:	74.8Å²
Undefined Atom Stereocenter Count:	2
Undefined Bond Stereocenter Count:	0
XLogP3:	8.8