ISDA: 9RZK

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JKE

IUPAC Name: Ruthenium[II]-hexamethylbenzene-phosphaadamantane

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: C1N2CN3CN1C[P]([Ru]14567<-[CH]8=[CH]->1[CH]4[CH]5[CH]6[CH]87)(C2)C3

InChI: InChI=1S/C6H12N3P.C6H4.Ru/c1-7-2-9-3-8(1)5-10(4-7)6-9;1-2-4-6-5-3-1;/h1-6H2;1-4H;

InChI Key: RZLQLJMJNRXXRT-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C18 H30 N3 P Ru

Molecular weight: 420.495

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 0

Rotatable Bonds: 7

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C12H18.C6H12N3P.Ru/c1-7-8(2)10(4)12(6)11(5)9(7)3;1-7-2-9-3-8(1)5-10(4-7)6-9;/h1-6H3;1-6H2;/q;;-1/p+1
InChIKey	InChI	1.06	LSZUVAMLKVOILE-UHFFFAOYSA-O
SMILES_CANONICAL	CACTVS	3.385	[Ru].CC1C(C)C(C)C(=C(C)C1C)C.C2N3CN4CN2CP(C3)C4
SMILES	CACTVS	3.385	[Ru].CC1C(C)C(C)C(=C(C)C1C)C.C2N3CN4CN2CP(C3)C4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC12=C3([Ru]1456(C2(C4(C5(C63C)C)C)C)[P]78CN9CN(C7)CN(C9)C8)C
SMILES	OpenEye OEToolkits	2.0.7	CC12=C3([Ru]1456(C2(C4(C5(C63C)C)C)C)[P]78CN9CN(C7)CN(C9)C8)C