Structural Complex
Chemical ID: J0K
IUPAC Name: 4-[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(6),2,4-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)ethyl]benzenesulfonamide
Formal Charge: ?
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccc(CC[NH-]->[Ir]2345(<-[c-]6[cH]->2[cH]->3[cH]->4[cH]->56)<-[n]2ccccc2)cc1
InChI: ?
InChI Key: ?
Physiochemical Descriptor:
Formula: C24 H29 Cl Ir N3 O4 S
Molecular weight: 683.240
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 2
Rotatable Bonds: 12
Heavy Atoms: 34
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.6 4-[2-(9-chloranyl-2',3',4',5',6'-pentamethyl-4-oxidanyl-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1(6),2,4-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)ethyl]benzenesulfonamide
ACDLabs 14.52 chlorido[N-(4-hydroxypyridine-2--kappaNcarbonyl)-2-(4-sulfamoylphenyl)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)CCN1C(=O)c2cc(O)ccn2[Ir]11234(Cl)C=5(C)C1(C)=C2(C)C3(C)C=54C
InChI InChI 1.06 InChI=1S/C14H15N3O4S.C10H15.ClH.Ir/c15-22(20,21)12-3-1-10(2-4-12)5-7-17-14(19)13-9-11(18)6-8-16-13;1-6-7(2)9(4)10(5)8(6)3;;/h1-4,6,8-9H,5,7H2,(H4,15,16,17,18,19,20,21);1-5H3;1H;/q;;;+2/p-2
InChIKey InChI 1.06 VAJHRRAGVXOTTB-UHFFFAOYSA-L
SMILES_CANONICAL CACTVS 3.385 CC1=C(C)C(C)([Ir](Cl)N(CCc2ccc(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(CCc2ccc(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=C(C=C(C=C7)O)C(=O)N6CCc8ccc(cc8)S(=O)(=O)N)Cl)C
SMILES OpenEye OEToolkits 3.1.0.0 CC12=C3([Ir]1456(C2(=C4(C53C)C)C)([N]7=C(C=C(C=C7)O)C(=O)N6CCc8ccc(cc8)S(=O)(=O)N)Cl)C
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