9TH

pentamethylcyclopentadienyl iridium [N-benzensulfonamide-(2-pyridylmethyl-4-benzensulfonamide)amin] chloride

Created:	2013-02-27
Last modified:	2014-09-05

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2 entries where 9TH is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	70
Chiral Atom Count	0
Bond Count	78
Aromatic Bond Count	18

2D diagram of 9TH

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Chemical Component Summary
Name	pentamethylcyclopentadienyl iridium [N-benzensulfonamide-(2-pyridylmethyl-4-benzensulfonamide)amin] chloride
Systematic Name (OpenEye OEToolkits)	n/a
Formula	C₂₈ H₃₁ Cl Ir N₃ O₄ S₂
Molecular Weight	765.363
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(N)c1ccc(cc1)c2cc3n(cc2)[Ir+3]9876([Cl-])([N-](C3)S(=O)(=O)c4ccccc4)c5(c9(c8(c7(C)[C-]56C)C)C)C
SMILES	CACTVS	3.385	[Cl-].[Ir+3].C[C-]1C(=C(C)C(=C1C)C)C.N[S](=O)(=O)c2ccc(cc2)c3ccnc(C[N-][S](=O)(=O)c4ccccc4)c3
SMILES	OpenEye OEToolkits	1.9.2	C[C-]12C3(=C4([Ir+3]1356(C2(=C54C)C)([N-](CC7=[N]6C=CC(=C7)c8ccc(cc8)S(=O)(=O)N)S(=O)(=O)c9ccccc9)[Cl-])C)C
Canonical SMILES	CACTVS	3.385	[Cl-].[Ir+3].C[C-]1C(=C(C)C(=C1C)C)C.N[S](=O)(=O)c2ccc(cc2)c3ccnc(C[N-][S](=O)(=O)c4ccccc4)c3
Canonical SMILES	OpenEye OEToolkits	1.9.2	C[C-]12C3(=C4([Ir+3]1356(C2(=C54C)C)([N-](CC7=[N]6C=CC(=C7)c8ccc(cc8)S(=O)(=O)N)S(=O)(=O)c9ccccc9)[Cl-])C)C
InChI	InChI	1.03	InChI=1S/C18H16N3O4S2.C10H15.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(2)9(4)10(5)8(6)3;;/h1-12H,13H2,(H2,19,22,23);1-5H3;1H;/q2*-1;;+3/p-1
InChIKey	InChI	1.03	XWFVBMXQNDOMCI-UHFFFAOYSA-M

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.