Structural Complex
Chemical ID: 8TH
IUPAC Name: chloro[(phenylsulfonyl){[4-(4-sulfamoylphenyl)pyridin-2-yl-kappaN]methyl}azanide-kappaN][(1,2,3,4,5-eta)-1,2,3,4-tetramethyl-5-propylcyclopentadienyl]iridium
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=S(=O)(c1ccccc1)[N]1Cc2cc(-c3ccccc3)cc[n]2->[Ir]12345[CH]1[CH]2[CH]3[CH]4[CH]15
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: 15
Heavy Atoms: 41
Systematic name
Program Version Descriptor
ACDLabs 12.01 chloro[(phenylsulfonyl){[4-(4-sulfamoylphenyl)pyridin-2-yl-kappaN]methyl}azanide-kappaN][(1,2,3,4,5-eta)-1,2,3,4-tetramethyl-5-propylcyclopentadienyl]iridium
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 O=S(=O)(c1ccccc1)N2Cc8n([Ir]23456(Cl)C7(C)C3(C)C4(C)C5(CCC)C67C)ccc(c8)c9ccc(S(N)(=O)=O)cc9
InChI InChI 1.03 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 1.03 MQIPAPWTTHRPKT-UHFFFAOYSA-M
SMILES_CANONICAL CACTVS 3.385 CCCC1C(C)C(C)C(C)C1C.N[S](=O)(=O)c2ccc(cc2)c3ccnc(CN([Ir]Cl)[S](=O)(=O)c4ccccc4)c3
SMILES CACTVS 3.385 CCCC1C(C)C(C)C(C)C1C.N[S](=O)(=O)c2ccc(cc2)c3ccnc(CN([Ir]Cl)[S](=O)(=O)c4ccccc4)c3
SMILES_CANONICAL OpenEye OEToolkits 1.9.2 CCCC12C3([Ir]1456(C3(C4(C52C)C)C)(N(CC7=[N]6C=CC(=C7)c8ccc(cc8)S(=O)(=O)N)S(=O)(=O)c9ccccc9)Cl)C
SMILES OpenEye OEToolkits 1.9.2 CCCC12C3([Ir]1456(C3(C4(C52C)C)C)(N(CC7=[N]6C=CC(=C7)c8ccc(cc8)S(=O)(=O)N)S(=O)(=O)c9ccccc9)Cl)C
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