ISDA: 1JZH

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: RTA

IUPAC Name: (2,2':6',2''-TERPYRIDINE)-(2,2''-BIPYRIDINE) RUTHENIUM (II)

Formal Charge: ?

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cc[n]2->[Ru@OH26]34(<-[n]5ccccc5-c2c1)<-[n]1ccccc1-c1cccc(-c2cccc[n]->32)[n]->41

InChI: ?

InChI Key: ?

Physiochemical Descriptor:

Formula: C25 H19 N5 Ru

Molecular weight: 490.522

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 0

Rotatable Bonds: 3

Heavy Atoms: 31

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	[(6S)-6-[(2S)-piperidin-2-yl-kappaN]-1,2,3,6-tetrahydropyridinato(2-)-kappaN][(2R,2'S,2''R,6'S)-2,2':6',2''-terpiperidinato(3-)-kappa~3~N~1~,N~1'~,N~1''~]ruthenium(2+)

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	N14CCCCC1C2N8C(CCC2)C3N(CCCC3)[Ru+2]478N5CCC=CC5C6N7CCCC6
InChI	InChI	1.06	InChI=1S/C15H11N3.C10H8N2.Ru/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h1-11H;1-8H;/q;;+2
InChIKey	InChI	1.06	BIHMYQILMGPXSN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	[Ru++].c1ccc(nc1)c2ccccn2.c3ccc(nc3)c4cccc(n4)c5ccccn5
SMILES	CACTVS	3.385	[Ru++].c1ccc(nc1)c2ccccn2.c3ccc(nc3)c4cccc(n4)c5ccccn5
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C1=CC=[N]2C(=C1)C3=CC=CC4=[N]3[Ru+2]25([N]6=C(C=CC=C6)C7=[N]5C=CC=C7)[N]8=C4C=CC=C8
SMILES	OpenEye OEToolkits	3.1.0.0	C1=CC=[N]2C(=C1)C3=CC=CC4=[N]3[Ru+2]25([N]6=C(C=CC=C6)C7=[N]5C=CC=C7)[N]8=C4C=CC=C8