ISDA: 6PL9

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: R1N

IUPAC Name: dichlorido(1-methanidyl-3-methyl-1,3-dihydro-1,3-benzimidazole-kappaC~2~)[(1,2,3,4,5-eta)-pentamethylcyclopentadienyl]rhodate(6-)

Formal Charge: ?

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

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

InChI: InChI=1S/C7H6N2.C5H4.Rh/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: IFXIUPNTFHGGCL-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C19 H24 Cl2 N2 Rh

Molecular weight: 454.219

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}-rhodapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexan-1-yl)-1,3-dimethyl-benzimidazole
ACDLabs	14.52	dichlorido(1-methanidyl-3-methyl-1,3-dihydro-1,3-benzimidazole-kappaC~2~)[(1,2,3,4,5-eta)-pentamethylcyclopentadienyl]rhodate(6-)

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	[Cl-][Rh]1234([Cl-])([C-2]5N([CH2-])c6ccccc6N5C)[C-]5(C)C1(C)=C2(C)C3(C)=C54C
InChI	InChI	1.06	InChI=1S/C10H15.C9H9N2.2ClH.Rh/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;3-6H,1H2,2H3;2*1H;/q-1;-3;;;/p-2
InChIKey	InChI	1.06	RPZBDFOMDXCJIB-UHFFFAOYSA-L
SMILES_CANONICAL	CACTVS	3.385	[Cl-].[Cl-].[Rh].C[C-]1C(=C(C)C(=C1C)C)C.CN2[C--]N([CH2-])c3ccccc23
SMILES	CACTVS	3.385	[Cl-].[Cl-].[Rh].C[C-]1C(=C(C)C(=C1C)C)C.CN2[C--]N([CH2-])c3ccccc23
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C[C-]12C3(=C4([Rh]135(C2(=C54C)C)([C-2]6N(c7ccccc7N6[CH2-])C)([Cl-])[Cl-])C)C
SMILES	OpenEye OEToolkits	3.1.0.0	C[C-]12C3(=C4([Rh]135(C2(=C54C)C)([C-2]6N(c7ccccc7N6[CH2-])C)([Cl-])[Cl-])C)C