1,3,5-Tris(10-bromoanthracen-9-yl)benzene - CAS 813461-34-6

Catalog:	BB057043
Product Name:	1,3,5-Tris(10-bromoanthracen-9-yl)benzene
CAS:	813461-34-6
Synonyms:	9, 9', 9''- (1, 3, 5- benzenetriyl) tris[10- bromo-Anthracene; 9,9',9''-(1,3,5-Benzenetriyl)tris[10-bromoanthracene]

Technical Data

IUPAC Name:	9-[3,5-bis(10-bromoanthracen-9-yl)phenyl]-10-bromoanthracene
Description:	1,3,5-Tris(10-bromoanthracen-9-yl)benzene is an anthracene containing compound used in the preparation of porous metal- organic polyhedral frameworks for methane storage. 1,3,5-Tri(anthracen-9-yl)benzene is used in the preparation of starburst oligofluorenes as deep-blue OLED emitters.
Molecular Weight:	843.44
Molecular Formula:	C48H27Br3
Canonical SMILES:	C1=CC=C2C(=C1)C(=C3C=CC=CC3=C2Br)C4=CC(=CC(=C4)C5=C6C=CC=CC6=C(C7=CC=CC=C75)Br)C8=C9C=CC=CC9=C(C1=CC=CC=C18)Br
InChI:	InChI=1S/C48H27Br3/c49-46-37-19-7-1-13-31(37)43(32-14-2-8-20-38(32)46)28-25-29(44-33-15-3-9-21-39(33)47(50)40-22-10-4-16-34(40)44)27-30(26-28)45-35-17-5-11-23-41(35)48(51)42-24-12-6-18-36(42)45/h1-27H
InChI Key:	UIWRSFHUJUCHDA-UHFFFAOYSA-N
Melting Point:	>150°C (dec.)
Solubility:	Chloroform (Slightly), Methanol (Very Slightly)
Appearance:	Light Yellow to Yellow Solid
Storage:	-20°C Freezer, Under inert atmosphere
References:	Yan, Y.; et al. J. Am. Chem. Soc., 139, 13349 (2017); Huang, H.; et al. J. Phys. Chem. C., 115, 4872 (2011)..

Complexity:	958
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	841.96424
Formal Charge:	0
Heavy Atom Count:	51
Hydrogen Bond Acceptor Count:	0
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	839.96629
Rotatable Bond Count:	3
Topological Polar Surface Area:	0Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	16.4