ISDA: 5DNM

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: RAX

IUPAC Name: dichloro[(1,2,3,4,5,6-eta)-6-methylbenzene]1,3,5-triaza-7lambda~5~-phosphatricyclo[3.3.1.1~3,7~]dec-7-ylruthenium

Formal Charge: ?

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: C1N2CN3CN1C[P-2](->[Ru]14567<-[cH]8[cH]->1[cH]->4[cH]->5[cH]->6[cH]->78)(C2)C3

InChI: InChI=1S/C6H12N3P.C6H6.Ru/c1-7-2-9-3-8(1)5-10(4-7)6-9;1-2-4-6-5-3-1;/h1-6H2;1-6H;/q;;-2

InChI Key: ITEIMUVSDXDIBX-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C13 H20 Cl2 N3 P Ru

Molecular weight: 421.268

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 0

Rotatable Bonds: 1

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C7H8.C6H12N3P.2ClH.Ru/c1-7-5-3-2-4-6-7;1-7-2-9-3-8(1)5-10(4-7)6-9;;;/h2-6H,1H3;1-6H2;2*1H;/q;;;;+1/p-1
InChIKey	InChI	1.03	HQZSVEABAKKRLM-UHFFFAOYSA-M
SMILES_CANONICAL	CACTVS	3.385	Cc1ccccc1.Cl[Ru]Cl.C2N3CN4CN2CP(C3)C4
SMILES	CACTVS	3.385	Cc1ccccc1.Cl[Ru]Cl.C2N3CN4CN2CP(C3)C4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	Cc1ccccc1.C1N2CN3CN1C[P](C2)(C3)[Ru](Cl)Cl
SMILES	OpenEye OEToolkits	2.0.4	Cc1ccccc1.C1N2CN3CN1C[P](C2)(C3)[Ru](Cl)Cl