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Summary Geometry Related PDB entries

8TH

Summary

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
Formula:	C30 H35 Cl Ir N3 O4 S2
Formal charge:	0
Formula weight:	793.417 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
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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PDB entries from 2024-07-10

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