Structural Complex
Chemical ID: 8TH
IUPAC Name: [(benzenesulfonyl){[4-(4-sulfamoylphenyl)pyridin-2-yl-kappaN]methyl}azanido-kappaN]chlorido[(1,2,3,4,5-eta)-1,2,3,5-tetramethyl-4-propylcyclopentadienyl]iridium
Formal Charge: ?
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=S(=O)(c1ccccc1)[N-]1Cc2cc(-c3ccccc3)cc[n]2->[Ir]<-12345<-[c-]1[cH]->2[cH]->3[cH]->4[cH]->51
InChI: ?
InChI Key: ?
Physiochemical Descriptor:
Formula: C30 H35 Cl Ir N3 O4 S2
Molecular weight: 793.417
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 1
Rotatable Bonds: 14
Heavy Atoms: 41
Systematic name
Program Version Descriptor
ACDLabs 14.52 [(benzenesulfonyl){[4-(4-sulfamoylphenyl)pyridin-2-yl-kappaN]methyl}azanido-kappaN]chlorido[(1,2,3,4,5-eta)-1,2,3,5-tetramethyl-4-propylcyclopentadienyl]iridium
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 NS(=O)(=O)c1ccc(cc1)c1cc2CN(S(=O)(=O)c3ccccc3)[Ir]3456(Cl)(n2cc1)C=1(C)C3(CCC)=C4(C)C5(C)C=16C
InChI InChI 1.06 InChI=1S/C18H16N3O4S2.C12H19.ClH.Ir/c19-26(22,23)17-8-6-14(7-9-17)15-10-11-20-16(12-15)13-21-27(24,25)18-4-2-1-3-5-18;1-6-7-12-10(4)8(2)9(3)11(12)5;;/h1-12H,13H2,(H2,19,22,23);6-7H2,1-5H3;1H;/q-1;;;+2/p-1
InChIKey InChI 1.06 MQIPAPWTTHRPKT-UHFFFAOYSA-M
SMILES_CANONICAL CACTVS 3.385 CCCC1=C(C)[C@](C)([Ir](Cl)N(Cc2cc(ccn2)c3ccc(cc3)[S](N)(=O)=O)[S](=O)(=O)c4ccccc4)C(=C1C)C
SMILES CACTVS 3.385 CCCC1=C(C)[C](C)([Ir](Cl)N(Cc2cc(ccn2)c3ccc(cc3)[S](N)(=O)=O)[S](=O)(=O)c4ccccc4)C(=C1C)C
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CCCC12=C3([Ir]1456(C2(=C4(C53C)C)C)(N(CC7=[N]6C=CC(=C7)c8ccc(cc8)S(=O)(=O)N)S(=O)(=O)c9ccccc9)Cl)C
SMILES OpenEye OEToolkits 3.1.0.0 CCCC12=C3([Ir]1456(C2(=C4(C53C)C)C)(N(CC7=[N]6C=CC(=C7)c8ccc(cc8)S(=O)(=O)N)S(=O)(=O)c9ccccc9)Cl)C
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