ISDA: 9RY3

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JKO

IUPAC Name: Ruthenium[II]-benzene-phosphaadamantane

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: C1N2CN3CN1C[P]([Ru]14567[C]8=[C]1[C@H]4[C]5=[C]6[C@@H]87)(C2)C3

InChI: InChI=1S/C6H12N3P.C6H2.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;

InChI Key: RRTRYIXLHGXUBR-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C12 H14 N3 P Ru

Molecular weight: 332.303

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 0

Rotatable Bonds: 1

Heavy Atoms: 17

Systematic name

Program	Version	Descriptor

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C6H12N3P.C6H2.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;;-1/p+1
InChIKey	InChI	1.06	HMMDUMJHHZNTTF-UHFFFAOYSA-O
SMILES_CANONICAL	CACTVS	3.385	[Ru].C1C=CCC=C1.C2N3CN4CN2CP(C3)C4
SMILES	CACTVS	3.385	[Ru].C1C=CCC=C1.C2N3CN4CN2CP(C3)C4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C1N2CN3CN1C[P](C2)(C3)[Ru]45678C9C4=C5C6C7=C89
SMILES	OpenEye OEToolkits	2.0.7	C1N2CN3CN1C[P](C2)(C3)[Ru]45678C9C4=C5C6C7=C89