J0K

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

Created: 2019-01-10
Last modified:  2019-04-17

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Chemical Details

Formal Charge0
Atom Count63
Chiral Atom Count0
Bond Count70
Aromatic Bond Count12
2D diagram of J0K
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Chemical Component Summary

Name4-[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$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)ethyl]benzenesulfonamide
Systematic Name (OpenEye OEToolkits)4-[2-(9-chloranyl-2',3',4',5',6'-pentamethyl-4-oxidanyl-7-oxidanylidene-spiro[1$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
FormulaC24 H29 Cl Ir N3 O4 S
Molecular Weight683.24
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CC1C(C)C(C)C(C)C1C.N[S](=O)(=O)c2ccc(CCN([Ir]Cl)C(=O)c3cc(O)ccn3)cc2
SMILESOpenEye OEToolkits2.0.6CC12C3([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
Canonical SMILESCACTVS3.385 CC1C(C)C(C)C(C)C1C.N[S](=O)(=O)c2ccc(CCN([Ir]Cl)C(=O)c3cc(O)ccn3)cc2
Canonical SMILESOpenEye OEToolkits2.0.6 CC12C3([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
InChIInChI1.03 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
InChIKeyInChI1.03 VAJHRRAGVXOTTB-UHFFFAOYSA-L