JR8

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

Created: 2019-01-11
Last modified:  2019-04-17

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Chemical Details

Formal Charge0
Atom Count66
Chiral Atom Count0
Bond Count73
Aromatic Bond Count12
2D diagram of JR8
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Chemical Component Summary

Name4-[3-(8-chloranyl-2',3',4',5',6'-pentamethyl-4-oxidanyl-7-oxidanylidene-spiro[1$l^{4},8$l^{4}-diaza-9$l^{7}-iridabicyclo[4.3.0]nona-1,3,5-triene-9,1'-1$l^{7}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)propyl]benzenesulfonamide
Systematic Name (OpenEye OEToolkits)4-[3-(8-chloranyl-2',3',4',5',6'-pentamethyl-4-oxidanyl-7-oxidanylidene-spiro[1$l^{4},8$l^{4}-diaza-9$l^{7}-iridabicyclo[4.3.0]nona-1,3,5-triene-9,1'-1$l^{7}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)propyl]benzenesulfonamide
FormulaC25 H31 Cl Ir N3 O4 S
Molecular Weight697.266
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385[Ir].CC1C(C)C(C)C(C)C1C.N[S](=O)(=O)c2ccc(CCCN(Cl)C(=O)c3cc(O)ccn3)cc2
SMILESOpenEye OEToolkits2.0.6CC12C3([Ir]1456(C2(C4(C53C)C)C)[N]7=CC=C(C=C7C(=O)[N]6(CCCc8ccc(cc8)S(=O)(=O)N)Cl)O)C
Canonical SMILESCACTVS3.385 [Ir].CC1C(C)C(C)C(C)C1C.N[S](=O)(=O)c2ccc(CCCN(Cl)C(=O)c3cc(O)ccn3)cc2
Canonical SMILESOpenEye OEToolkits2.0.6 CC12C3([Ir]1456(C2(C4(C53C)C)C)[N]7=CC=C(C=C7C(=O)[N]6(CCCc8ccc(cc8)S(=O)(=O)N)Cl)O)C
InChIInChI1.03 InChI=1S/C15H16ClN3O4S.C10H15.Ir/c16-19(15(21)14-10-12(20)7-8-18-14)9-1-2-11-3-5-13(6-4-11)24(17,22)23;1-6-7(2)9(4)10(5)8(6)3;/h3-8,10H,1-2,9H2,(H,18,20)(H2,17,22,23);1-5H3;
InChIKeyInChI1.03 UQECZGXOJIIWPV-UHFFFAOYSA-N