Structural Complex
Chemical ID: QHL
IUPAC Name: delta-[Ru(tap2-dppz-CN)]2+
Formal Charge: ?
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccc2nc3c4ccc[n]5->[Ru@OH23]67(<-[n]8ccnc9ccc%10ncc[n]->6c%10c98)(<-[n]6ccnc8ccc9ncc[n]->7c9c86)<-[n]6cccc(c3nc2c1)c6c45
InChI: InChI=1S/C18H10N4.2C10H6N4.Ru/c1-2-8-14-13(7-1)21-17-11-5-3-9-19-15(11)16-12(18(17)22-14)6-4-10-20-16;2*1-2-8-10(14-6-4-12-8)9-7(1)11-3-5-13-9;/h1-10H;2*1-6H;/q3*-2;+6
InChI Key: ZLIIEUAOCXOPMJ-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C39 H21 N13 Ru
Molecular weight: 772.741
Hydrogen Bond Acceptor: 13
Hydrogen Bond Donor: 0
Rotatable Bonds: 0
Heavy Atoms: 53
Systematic name
Program Version Descriptor
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.03 InChI=1S/C19H9N5.2C10H6N4.Ru/c20-10-11-5-6-14-15(9-11)24-19-13-4-2-8-22-17(13)16-12(18(19)23-14)3-1-7-21-16;2*1-2-8-10(14-6-4-12-8)9-7(1)11-3-5-13-9;/h1-9H;2*1-6H;/q;;;+6
InChIKey InChI 1.03 HNFPSJMHTKCUIN-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 N#Cc1ccc2nc3c4ccc[n+]5c4c6c(ccc[n+]6[Ru]578([n+]9ccnc%10ccc%11ncc[n+]7c%11c9%10)[n+]%12ccnc%13ccc%14ncc[n+]8c%14c%12%13)c3nc2c1
SMILES CACTVS 3.385 N#Cc1ccc2nc3c4ccc[n+]5c4c6c(ccc[n+]6[Ru]578([n+]9ccnc%10ccc%11ncc[n+]7c%11c9%10)[n+]%12ccnc%13ccc%14ncc[n+]8c%14c%12%13)c3nc2c1
SMILES_CANONICAL OpenEye OEToolkits 2.0.6 c1cc2c3c(c4ccc[n+]5c4c2[n+](c1)[Ru]567([n+]8ccnc9c8c1[n+]6ccnc1cc9)[n+]1ccnc2c1c1[n+]7ccnc1cc2)nc1cc(ccc1n3)C#N
SMILES OpenEye OEToolkits 2.0.6 c1cc2c3c(c4ccc[n+]5c4c2[n+](c1)[Ru]567([n+]8ccnc9c8c1[n+]6ccnc1cc9)[n+]1ccnc2c1c1[n+]7ccnc1cc2)nc1cc(ccc1n3)C#N
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