ISDA: 6IQ4

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: D0X

IUPAC Name: [Ru(eta(6)-p-cymene)Cl-2(pta)

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: C15 H24 Cl2 N3 P Ru

Molecular weight: 449.321

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 0

Rotatable Bonds: 3

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	dichlorido[(1,2,3,4,5,6-eta)-1-ethyl-4-methylbenzene][(1s,3s,5s)-1,3,5-triaza-7lambda~5~-phosphatricyclo[3.3.1.1~3,7~]decan-7-yl]ruthenium

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC=12[CH]3=[CH]4C5(CC)=[CH]6[CH]=1[Ru]43625(Cl)(Cl)P12CN3CN(CN(C2)C3)C1
InChI	InChI	1.06	InChI=1S/C9H12.C6H12N3P.2ClH.Ru/c1-3-9-6-4-8(2)5-7-9;1-7-2-9-3-8(1)5-10(4-7)6-9;;;/h4-7H,3H2,1-2H3;1-6H2;2*1H;/q;;;;+1/p-1
InChIKey	InChI	1.06	GVBOLRJRTORCMM-UHFFFAOYSA-M
SMILES_CANONICAL	CACTVS	3.385	CCC1=CC=C(C)C=C1.Cl[Ru]Cl.C2N3CN4CN2CP(C3)C4
SMILES	CACTVS	3.385	CCC1=CC=C(C)C=C1.Cl[Ru]Cl.C2N3CN4CN2CP(C3)C4
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCC12=[CH]3[Ru]1456([CH]2=[CH]4C5(=[CH]63)C)([P]78CN9CN(C7)CN(C9)C8)(Cl)Cl
SMILES	OpenEye OEToolkits	3.1.0.0	CCC12=[CH]3[Ru]1456([CH]2=[CH]4C5(=[CH]63)C)([P]78CN9CN(C7)CN(C9)C8)(Cl)Cl