ISDA: 6QFX

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: JR3

IUPAC Name: 2-(9-chloranyl-2',3',4',5',6'-pentamethyl-4-oxidanyl-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1,3,5-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)-~{N}-(4-sulfamoylphenyl)ethanamide

Formal Charge: ?

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(C[NH-]->[Ir]1234(<-[c-]5[cH]->1[cH]->2[cH]->3[cH]->45)<-[n]1ccccc1)Nc1ccccc1

InChI: ?

InChI Key: ?

Physiochemical Descriptor:

Formula: C24 H28 Cl Ir N4 O5 S

Molecular weight: 712.238

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 3

Rotatable Bonds: 12

Heavy Atoms: 36

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.6	2-(9-chloranyl-2',3',4',5',6'-pentamethyl-4-oxidanyl-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1,3,5-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)-~{N}-(4-sulfamoylphenyl)ethanamide
ACDLabs	14.52	chlorido[N-(4-hydroxypyridine-2--kappaNcarbonyl)-2-oxo-2-(4-sulfamoylanilino)ethan-1-aminido-kappaN][(1,2,3,4,5-eta)-pentamethylcyclopentadienyl]iridium

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	NS(=O)(=O)c1ccc(cc1)NC(=O)CN1C(=O)c2cc(O)ccn2[Ir]11234(Cl)C=5(C)C1(C)=C2(C)C3(C)C=54C
InChI	InChI	1.06	InChI=1S/C14H14N4O5S.C10H15.ClH.Ir/c15-24(22,23)11-3-1-9(2-4-11)18-13(20)8-17-14(21)12-7-10(19)5-6-16-12;1-6-7(2)9(4)10(5)8(6)3;;/h1-7H,8H2,(H5,15,16,17,18,19,20,21,22,23);1-5H3;1H;/q;;;+2/p-2
InChIKey	InChI	1.06	VRRHWAWSKBMLCQ-UHFFFAOYSA-L
SMILES_CANONICAL	CACTVS	3.385	CC1=C(C)C(C)([Ir](Cl)N(CC(=O)Nc2ccc(cc2)[S](N)(=O)=O)C(=O)c3cc(O)ccn3)C(=C1C)C
SMILES	CACTVS	3.385	CC1=C(C)C(C)([Ir](Cl)N(CC(=O)Nc2ccc(cc2)[S](N)(=O)=O)C(=O)c3cc(O)ccn3)C(=C1C)C
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC12=C3([Ir]1456(C2(=C4(C53C)C)C)([N]7=CC=C(C=C7C(=O)N6CC(=O)Nc8ccc(cc8)S(=O)(=O)N)O)Cl)C
SMILES	OpenEye OEToolkits	3.1.0.0	CC12=C3([Ir]1456(C2(=C4(C53C)C)C)([N]7=CC=C(C=C7C(=O)N6CC(=O)Nc8ccc(cc8)S(=O)(=O)N)O)Cl)C

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