Tris(2,2,6,6-tetramethylheptane-3,5-dionato-O,O')gadolinium

Catalog Number	ACM14768151-2
CAS	14768-15-1
Structure
Synonyms	Gadolinium (III) tris(2,2,6,6-tetramethyl-3,5-heptanedionate)
IUPAC Name	Gadolinium(3+);(Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate
Molecular Weight	707.1
Molecular Formula	C33H57GdO6
Canonical SMILES	CC(C)(C)C(=CC(=O)C(C)(C)C)[O-].CC(C)(C)C(=CC(=O)C(C)(C)C)[O-].CC(C)(C)C(=CC(=O)C(C)(C)C)[O-].[Gd+3]
InChI	InChI=1S/3C11H20O2.Gd/c3*1-10(2,3)8(12)7-9(13)11(4,5)6;/h3*7,12H,1-6H3;/q;+3/p-3/b3*8-7-;
InChI Key	DPHFYRREQBVMBY-LWTKGLMZSA-K
Boiling Point	295 °C
Melting Point	182-184 °C
Purity	Gd 99%
Appearance	Off-white crystal
Complexity	199
Covalently-Bonded Unit Count	4
Defined Atom Stereocenter Count	0
Exact Mass	707.33963
Heavy Atom Count	40
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	0
Isomeric SMILES	CC(/C(=C/C(=O)C(C)(C)C)/[O-])(C)C.CC(/C(=C/C(=O)C(C)(C)C)/[O-])(C)C.CC(/C(=C/C(=O)C(C)(C)C)/[O-])(C)C.[Gd+3]
Monoisotopic Mass	707.33963
Rotatable Bond Count	9
Topological Polar Surface Area	120 Ų