ISDA: 3W8M

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: YOM

IUPAC Name: 2,2'-[1,2-PHENYLENEBIS(NITRILOMETHYLIDYNE)]BIS[PHENOLATO]](2-)-N,N',O,O']-IRON

Formal Charge: ?

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: C1\c2ccccc2[O-]->[Fe](<-[O-]c2ccccc2)<-[N]=1/c1ccccc1

InChI: InChI=1S/C13H11NO.C6H6O.Fe/c15-13-9-5-4-6-11(13)10-14-12-7-2-1-3-8-12;7-6-4-2-1-3-5-6;/h1-10,15H;1-5,7H;/p-2/b14-10+;;

InChI Key: JVNHQUHNEHEBCO-YZEJZXAXSA-L

Physiochemical Descriptor:

Formula: C20 H14 Fe N2 O2

Molecular weight: 370.182

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 0

Rotatable Bonds: 6

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	[2,2'-{benzene-1,2-diylbis[(nitrilo-kappaN)methylylidene]}diphenolato(2-)-kappaO]iron(2+)

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O1c6c(C=[N+]2c5c([N+]3=Cc4ccccc4O[Fe]123)cccc5)cccc6
SMILES_CANONICAL	CACTVS	3.341	O1c2ccccc2C=[N+]3c4ccccc4[N+]5=Cc6ccccc6O[Fe@]135
SMILES	CACTVS	3.341	O1c2ccccc2C=[N+]3c4ccccc4[N+]5=Cc6ccccc6O[Fe]135
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)C=[N+]3c4ccccc4[N+]5=Cc6ccccc6O[Fe]35O2
SMILES	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)C=[N+]3c4ccccc4[N+]5=Cc6ccccc6O[Fe]35O2
InChI	InChI	1.03	InChI=1S/C20H16N2O2.Fe/c23-19-11-5-1-7-15(19)13-21-17-9-3-4-10-18(17)22-14-16-8-2-6-12-20(16)24;/h1-14,23-24H;/q;+4/p-2/b21-13+,22-14+;
InChIKey	InChI	1.03	BSPYTUHYTMXMCB-JKBLJYNNSA-L