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Summary Geometry Related PDB entries

8TH

Summary

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
Formula:	C30 H35 Cl Ir N3 O4 S2
Formal charge:	null
Formula weight:	793.417 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
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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