ISDA: 9RZN

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JKD

IUPAC Name: Ruthenium[II]-1,3,5-triisopropylbenzene-phosphaadamantane

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: C1N2CN3CN1C[P]([Ru]14567<-[CH]8=[C]1[CH]4[C]5=[CH]->6[CH]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: C21 H34 N3 P Ru

Molecular weight: 460.559

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 0

Rotatable Bonds: 10

Heavy Atoms: 26

Systematic name

Program	Version	Descriptor

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C15H22.C6H12N3P.Ru/c1-10(2)13-7-14(11(3)4)9-15(8-13)12(5)6;1-7-2-9-3-8(1)5-10(4-7)6-9;/h7,10-12H,1-6H3;1-6H2;/q;;-1/p+1
InChIKey	InChI	1.06	IUOYIUDLQLAMQV-UHFFFAOYSA-O
SMILES_CANONICAL	CACTVS	3.385	CC(C)C1C=C(C(C)C)C([Ru])C(=C1)C(C)C.C2N3CN4CN2CP(C3)C4
SMILES	CACTVS	3.385	CC(C)C1C=C(C(C)C)C([Ru])C(=C1)C(C)C.C2N3CN4CN2CP(C3)C4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)C12=C3[Ru]1456(C2C4(=C5C63C(C)C)C(C)C)[P]78CN9CN(C7)CN(C9)C8
SMILES	OpenEye OEToolkits	2.0.7	CC(C)C12=C3[Ru]1456(C2C4(=C5C63C(C)C)C(C)C)[P]78CN9CN(C7)CN(C9)C8