ISDA: 29NX

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1J4C

IUPAC Name: 3,7-dimethyl-9,11-bis(4-methylphenyl)-1,5-bis(oxidanyl)-2,4,6,8-tetraoxa-9,11-diaza-1$l^{5},5$l^{5}-diruthenatricyclo[3.3.3.0^{1,5}]undecane

Formal Charge: ?

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: C(=N/c1ccccc1)\[N-]c1ccccc1

InChI: InChI=1S/C13H11N2/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13/h1-11H/q-1

InChI Key: LCJLNKSMZHWDFH-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C21 H27 N2 O6 Ru2

Molecular weight: 605.589

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 0

Rotatable Bonds: 14

Heavy Atoms: 31

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	3.1.0.0	3,7,10-trimethyl-12,14-bis(4-methylphenyl)-2,4,6,8,9,11-hexaoxa-12$l^{4},14-diaza-1$l^{5},5$l^{5}-diruthenatetracyclo[3.3.3.3^{1,5}.0^{1,5}]tetradec-12-ene

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C15H15N2.3C2H4O2.2Ru/c1-12-3-7-14(8-4-12)16-11-17-15-9-5-13(2)6-10-15;31-2(3)4;;/h3-11H,1-2H3;32H,1H3;;/q-1;3*-2;+3;+4
InChIKey	InChI	1.06	YEUIAKAJLVQSEG-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H]1O[Ru]2O[C@@H](C)O[Ru](O1)(OC(C)O2)N(C=Nc3ccc(C)cc3)c4ccc(C)cc4
SMILES	CACTVS	3.385	C[CH]1O[Ru]2O[CH](C)O[Ru](O1)(OC(C)O2)N(C=Nc3ccc(C)cc3)c4ccc(C)cc4
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1ccc(cc1)[N]2=CN([Ru]345[Ru]2(OC(O3)C)(OC(O4)C)OC(O5)C)c6ccc(cc6)C
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1ccc(cc1)[N]2=CN([Ru]345[Ru]2(OC(O3)C)(OC(O4)C)OC(O5)C)c6ccc(cc6)C

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