Structural Complex
Chemical ID: 9ZQ
IUPAC Name: Ru(phen)2(dppz-11,12-Me2)
Formal Charge: ?
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccc2nc3c4ccc[n]5->[Ru@OH12]67(<-[n]8cccc9ccc%10ccc[n]->6c%10c98)(<-[n]6cccc8ccc9ccc[n]->7c9c86)<-[n]6cccc(c3nc2c1)c6c45
InChI: InChI=1S/C18H10N4.2C12H8N2.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*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h1-10H;2*1-8H;/q3*-2;+6
InChI Key: TXBKAWKBFQBVDR-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C44 H30 N8 Ru
Molecular weight: 771.833
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 0
Rotatable Bonds: 2
Heavy Atoms: 53
Systematic name
Program Version Descriptor
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.03 InChI=1S/C20H14N4.2C12H8N2.Ru/c1-11-9-15-16(10-12(11)2)24-20-14-6-4-8-22-18(14)17-13(19(20)23-15)5-3-7-21-17;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h3-10H,1-2H3;2*1-8H;/q;;;+6
InChIKey InChI 1.03 SWTHIMQOVCZKDV-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 Cc1cc2nc3c4ccc[n+]5c4c6c(ccc[n+]6[Ru]578([n+]9cccc%10ccc%11ccc[n+]7c%11c9%10)[n+]%12cccc%13ccc%14ccc[n+]8c%14c%12%13)c3nc2cc1C
SMILES CACTVS 3.385 Cc1cc2nc3c4ccc[n+]5c4c6c(ccc[n+]6[Ru]578([n+]9cccc%10ccc%11ccc[n+]7c%11c9%10)[n+]%12cccc%13ccc%14ccc[n+]8c%14c%12%13)c3nc2cc1C
SMILES_CANONICAL OpenEye OEToolkits 2.0.5 Cc1cc2c(cc1C)nc3c4ccc[n+]5c4c6c(c3n2)ccc[n+]6[Ru]578([n+]9cccc1c9c2[n+]7cccc2cc1)[n+]1cccc2c1c1[n+]8cccc1cc2
SMILES OpenEye OEToolkits 2.0.5 Cc1cc2c(cc1C)nc3c4ccc[n+]5c4c6c(c3n2)ccc[n+]6[Ru]578([n+]9cccc1c9c2[n+]7cccc2cc1)[n+]1cccc2c1c1[n+]8cccc1cc2
Feedback Form
Name
Email
Institute
Feedback