ISDA: 6PLB

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: OT1

IUPAC Name: 2-(1-chloranyl-2,3,4,5,6-pentamethyl-1$l^{7}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexan-1-yl)-1,3-dimethyl-benzimidazole

Formal Charge: ?

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2c(c1)N[C-2](->[Ir]1345<-[c-]6[cH]->1[cH]->3[cH]->4[cH]->56)N2

InChI: InChI=1S/C7H6N2.C5H4.Ir/c1-2-4-7-6(3-1)8-5-9-7;1-2-4-5-3-1;/h1-4,8-9H;1-4H;/q-2;-1;

InChI Key: DWSDIAXTUDXKCH-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C19 H25 Cl2 Ir N2

Molecular weight: 544.538

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 0

Rotatable Bonds: 7

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-(1-chloranyl-2,3,4,5,6-pentamethyl-1$l^{7}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexan-1-yl)-1,3-dimethyl-benzimidazole
ACDLabs	14.52	dichlorido(1,3-dimethyl-2,3-dihydro-1H-1,3-benzimidazol-2-yl)[(1,2,3,4,5-eta)-pentamethylcyclopentadienyl]iridium

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC12=C3(C)C4(C)=C5(C)C1(C)[Ir]2345(Cl)(Cl)C1N(C)c2ccccc2N1C
InChI	InChI	1.06	InChI=1S/C10H15.C9H11N2.2ClH.Ir/c1-6-7(2)9(4)10(5)8(6)3;1-10-7-11(2)9-6-4-3-5-8(9)10;;;/h1-5H3;3-7H,1-2H3;2*1H;/q;;;;+2/p-2
InChIKey	InChI	1.06	WPIGJPMWBCAIOG-UHFFFAOYSA-L
SMILES_CANONICAL	CACTVS	3.385	CN1CN(C)c2ccccc12.CC3=C(C)C(C)([Ir](Cl)Cl)C(=C3C)C
SMILES	CACTVS	3.385	CN1CN(C)c2ccccc12.CC3=C(C)C(C)([Ir](Cl)Cl)C(=C3C)C
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC12=C3([Ir]145(C2(=C4(C53C)C)C)([C]6N(c7ccccc7N6C)C)(Cl)Cl)C
SMILES	OpenEye OEToolkits	3.1.0.0	CC12=C3([Ir]145(C2(=C4(C53C)C)C)([C]6N(c7ccccc7N6C)C)(Cl)Cl)C