Hexakis[μ-[2-amino-1,4-benzenedicarboxylato(2-)-κO1:κO'1]]tetra-μ-hydroxyocta-μ-oxooctatitanium cyclo

Catalog Number	ACM1309760948-3
CAS	1309760-94-8
Synonyms	NH2-MIL-125(Ti)
Molecular Weight	1653.7
Molecular Formula	C48H34N6O36Ti8
Canonical SMILES	C1=CC(=C(C=C1C(=O)[O-])N)C(=O)[O-].C1=CC(=C(C=C1C(=O)[O-])N)C(=O)[O-].C1=CC(=C(C=C1C(=O)[O-])N)C(=O)[O-].C1=CC(=C(C=C1C(=O)[O-])N)C(=O)[O-].C1=CC(=C(C=C1C(=O)[O-])N)C(=O)[O-].C1=CC(=C(C=C1C(=O)[O-])N)C(=O)[O-].[OH-].[OH-].[OH-].[OH-].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4]
InChI	InChI=1S/6C8H7NO4.4H2O.8O.8Ti/c6*9-6-3-4(7(10)11)1-2-5(6)8(12)13;/h6*1-3H,9H2,(H,10,11)(H,12,13);4*1H2;/q;8*-2;8*+4/p-16
InChI Key	JMUQHBVQFASBBK-UHFFFAOYSA-A
Purity	98%
Appearance	Yellow powder
Complexity	1890
Covalently-Bonded Unit Count	26
Defined Atom Stereocenter Count	0
Exact Mass	1653.684947
Heavy Atom Count	98
Hydrogen Bond Acceptor Count	42
Hydrogen Bond Donor Count	10
Monoisotopic Mass	1653.684947
Rotatable Bond Count	6
Topological Polar Surface Area	650 Ų