Chloro(1,5-cyclooctadiene)(1,3-dimesityl-2-imidazolylidene)iridium

Catalog Number	ACM509107340
CAS	509107-34-0
Synonyms	1,3-Bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;carbanide;(1Z,5Z)-cycloocta-1,5-diene;iridium;chloride
Molecular Weight	671.4
Molecular Formula	C31H43ClIrN2
Canonical SMILES	[CH3-].[CH3-].CC1=CC(=C(C(=C1)C)N2[CH-]N(C=C2)C3=C(C=C(C=C3C)C)C)C.C1CC=CCCC=C1.[Cl-].[Ir]
InChI	InChI=1S/C21H25N2.C8H12.2CH3.ClH.Ir/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;1-2-4-6-8-7-5-3-1;/h7-13H,1-6H3;1-2,7-8H,3-6H2;2*1H3;1H;/q-1;2*-1;/p-1/b;2-1-,8-7-;
InChI Key	MNQVIYGJCPMULZ-NSNKXZTFSA-M
Purity	95%
Complexity	449
Covalently-Bonded Unit Count	6
Defined Atom Stereocenter Count	0
Exact Mass	671.2744
Heavy Atom Count	35
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	0
Isomeric SMILES	[CH3-].[CH3-].CC1=CC(=C(C(=C1)C)N2C=CN([CH-]2)C3=C(C=C(C=C3C)C)C)C.C1/C=C\CC/C=C\C1.[Cl-].[Ir]
Monoisotopic Mass	671.2744
Rotatable Bond Count	2
Topological Polar Surface Area	6.5 Ų