ISDA: 6PLA

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: O1N

IUPAC Name: dichlorido(1,3-dimethyl-2,3-dihydro-1H-1,3-benzimidazol-2-yl)[(1,2,3,4,5,6-eta)-1-methyl-4-(propan-2-yl)benzene]osmium

Formal Charge: ?

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2c(c1)N[C-2](->[Os]13456<-[cH]7[cH]->1[cH]->3[cH]->4[cH]->5[cH]->67)N2

InChI: InChI=1S/C7H6N2.C6H6.Os/c1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5-3-1;/h1-4,8-9H;1-6H;/q-2;;

InChI Key: JJLUCCSFHRSTPU-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C19 H24 Cl2 N2 Os

Molecular weight: 541.543

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 0

Rotatable Bonds: 6

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	dichlorido(1,3-dimethyl-2,3-dihydro-1H-1,3-benzimidazol-2-yl)[(1,2,3,4,5,6-eta)-1-methyl-4-(propan-2-yl)benzene]osmium

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Cl[Os]12345(Cl)([CH]6=[CH]1C4(C)=[CH]2[CH]3=C65C(C)C)C1N(C)c2ccccc2N1C
InChI	InChI	1.06	InChI=1S/C10H14.C9H11N2.2ClH.Os/c1-8(2)10-6-4-9(3)5-7-10;1-10-7-11(2)9-6-4-3-5-8(9)10;;;/h4-8H,1-3H3;3-7H,1-2H3;2*1H;/q;;;;+2/p-2
InChIKey	InChI	1.06	JTSXWYCPHQVXAU-UHFFFAOYSA-L
SMILES_CANONICAL	CACTVS	3.385	CC(C)C1=CC=C(C)C=C1.CN2CN(C)c3ccccc23.Cl[Os]Cl
SMILES	CACTVS	3.385	CC(C)C1=CC=C(C)C=C1.CN2CN(C)c3ccccc23.Cl[Os]Cl
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(C)C12=[CH]3[Os]1456([CH]2=[CH]4C5(=[CH]63)C)([C]7N(c8ccccc8N7C)C)(Cl)Cl
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)C12=[CH]3[Os]1456([CH]2=[CH]4C5(=[CH]63)C)([C]7N(c8ccccc8N7C)C)(Cl)Cl