ISDA: 12XX

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DD0

IUPAC Name: (SP-4-2')-[2,2'-{ethane-1,2-diylbis[(azanylylidene-kappaN)methanylylidene]}bis(4,6-di-tert-butylphenolato-kappaO)]cobalt

Formal Charge: ?

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc([O-]->[Co]<-[O-]c2ccccc2)cc1

InChI: InChI=1S/2C6H6O.Co/c2*7-6-4-2-1-3-5-6;/h2*1-5,7H;/p-2

InChI Key: KPUMQQIKMJDUCD-UHFFFAOYSA-L

Physiochemical Descriptor:

Formula: C32 H46 Co N2 O2

Molecular weight: 549.653

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 0

Rotatable Bonds: 7

Heavy Atoms: 37

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(SP-4-2')-[2,2'-{ethane-1,2-diylbis[(azanylylidene-kappaN)methanylylidene]}bis(4,6-di-tert-butylphenolato-kappaO)]cobalt(2+)
OpenEye OEToolkits	3.1.0.0	4,6,17,19-tetra~{tert}-butyl-2,21-dioxa-10,13-diazonia-1$l^{4}-cobaltapentacyclo[11.8.0.0^{1,10}.0^{3,8}.0^{15,20}]henicosa-3(8),4,6,9,13,15(20),16,18-octaene

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC(C)(C)c1cc2C=[N+]3CC[N+]4=Cc5cc(cc(c5O[Co]34Oc2c(c1)C(C)(C)C)C(C)(C)C)C(C)(C)C
InChI	InChI	1.06	InChI=1S/C32H48N2O2.Co/c1-29(2,3)23-15-21(27(35)25(17-23)31(7,8)9)19-33-13-14-34-20-22-16-24(30(4,5)6)18-26(28(22)36)32(10,11)12;/h15-20,35-36H,13-14H2,1-12H3;/q;+4/p-2/b33-19+,34-20+;
InChIKey	InChI	1.06	XGNUNDFOVVDUHV-IBHFGPSZSA-L
SMILES_CANONICAL	CACTVS	3.385	CC(C)(C)c1cc2C=[N+]3CC[N+]4=Cc5cc(cc(c5O[Co]34Oc2c(c1)C(C)(C)C)C(C)(C)C)C(C)(C)C
SMILES	CACTVS	3.385	CC(C)(C)c1cc2C=[N+]3CC[N+]4=Cc5cc(cc(c5O[Co]34Oc2c(c1)C(C)(C)C)C(C)(C)C)C(C)(C)C
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(C)(C)c1cc2c(c(c1)C(C)(C)C)O[Co]34[N+](=C2)CC[N+]3=Cc5cc(cc(c5O4)C(C)(C)C)C(C)(C)C
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)(C)c1cc2c(c(c1)C(C)(C)C)O[Co]34[N+](=C2)CC[N+]3=Cc5cc(cc(c5O4)C(C)(C)C)C(C)(C)C