ISDA: 7QVQ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: I6K

IUPAC Name: 2,4,6-tris (2-pyrimidyl)-1,3,5-triazine gold(III) complex

Formal Charge: ?

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cnc(-c2nc3-c4nccc[n]4->[Au]4<-[n]5cccnc5-c(n2)[n]->43)nc1

InChI: ?

InChI Key: ?

Physiochemical Descriptor:

Formula: C15 H9 Au Cl N9

Molecular weight: 547.712

Hydrogen Bond Acceptor: 9

Hydrogen Bond Donor: 0

Rotatable Bonds: 3

Heavy Atoms: 26

Systematic name

Program	Version	Descriptor

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C15H9N9.Au.ClH/c1-4-16-10(17-5-1)13-22-14(11-18-6-2-7-19-11)24-15(23-13)12-20-8-3-9-21-12;;/h1-9H;;1H/q;+3;/p-1
InChIKey	InChI	1.06	OMUSLKQLSBGRIK-UHFFFAOYSA-M
SMILES_CANONICAL	CACTVS	3.385	Cl[Au@-]12[n+]3cccnc3c4nc(nc(c5nccc[n+]15)[n+]24)c6ncccn6
SMILES	CACTVS	3.385	Cl[Au-]12[n+]3cccnc3c4nc(nc(c5nccc[n+]15)[n+]24)c6ncccn6
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cnc(nc1)c2nc-3[n+]4c(n2)-c5nccc[n+]5[Au-]4([n+]6c3nccc6)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1cnc(nc1)c2nc-3[n+]4c(n2)-c5nccc[n+]5[Au-]4([n+]6c3nccc6)Cl