ISDA: 9RXU

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JKP

IUPAC Name: Ruthenium[II]-cymene-phosphaadamantane

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: C1N2CN3CN1C[P]([Ru]14567<-[CH]8=[C]1[C@H]4[CH]5[C]6=[C]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;1-2H;

InChI Key: XZAGSKQKQBQBDZ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C16 H23 N3 P Ru

Molecular weight: 389.418

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 0

Rotatable Bonds: 5

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C10H11.C6H12N3P.Ru/c1-8(2)10-6-4-9(3)5-7-10;1-7-2-9-3-8(1)5-10(4-7)6-9;/h6,8H,1-3H3;1-6H2;/q;;-1/p+1
InChIKey	InChI	1.06	NBBMWLSURICRKU-UHFFFAOYSA-O
SMILES_CANONICAL	CACTVS	3.385	[Ru].CC(C)C1CC=C(C)C=C1.C2N3CN4CN2CP(C3)C4
SMILES	CACTVS	3.385	[Ru].CC(C)C1CC=C(C)C=C1.C2N3CN4CN2CP(C3)C4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)C12C3[Ru]1456(C3=C4(C5=C62)C)[P]78CN9CN(C7)CN(C9)C8
SMILES	OpenEye OEToolkits	2.0.7	CC(C)C12C3[Ru]1456(C3=C4(C5=C62)C)[P]78CN9CN(C7)CN(C9)C8