Structural Complex
Chemical ID: V7F
IUPAC Name: ruthenium polypyridyl complex (lambda enantiomer)
Formal Charge: ?
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccc2c(c1)C1=[NH2+]->[Ru@OH11]34(<-[NH2+]=C1c1ccccc1-2)(<-[n]1cccc2ccc5ccc[n]->3c5c21)<-[n]1cccc2ccc3ccc[n]->4c3c21
InChI: InChI=1S/C14H10N2.2C12H8N2.Ru/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h1-8,15-16H;2*1-8H;/q;2*-2;+6
InChI Key: DSGPDGXMIYMSBN-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C38 H28 N6 Ru
Molecular weight: 669.739
Hydrogen Bond Acceptor: 4
Hydrogen Bond Donor: 2
Rotatable Bonds: 0
Heavy Atoms: 45
Systematic name
Program Version Descriptor
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C14H10N2.2C12H8N2.Ru/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h1-8,15-16H;2*1-8H;/q;;;+2/p+2
InChIKey InChI 1.06 UKBMXXMRVJNRPH-UHFFFAOYSA-P
SMILES_CANONICAL CACTVS 3.385 [NH2-]=C1C(=[NH2-])c2ccccc2c3ccccc13.c4cc5ccc6ccc[n+]7c6c5[n+](c4)[Ru]78[n+]9cccc%10ccc%11ccc[n+]8c%11c9%10
SMILES CACTVS 3.385 [NH2-]=C1C(=[NH2-])c2ccccc2c3ccccc13.c4cc5ccc6ccc[n+]7c6c5[n+](c4)[Ru]78[n+]9cccc%10ccc%11ccc[n+]8c%11c9%10
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 c1ccc2c(c1)-c3ccccc3C4=[NH2][Ru]56([NH2]=C24)([n+]7cccc8c7c9[n+]5cccc9cc8)[n+]1cccc2c1c1[n+]6cccc1cc2
SMILES OpenEye OEToolkits 3.1.0.0 c1ccc2c(c1)-c3ccccc3C4=[NH2][Ru]56([NH2]=C24)([n+]7cccc8c7c9[n+]5cccc9cc8)[n+]1cccc2c1c1[n+]6cccc1cc2
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