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Summary Geometry Related PDB entries

KHN

Summary

Name:	Ruthenium (bis-(phenanthroline)) (10-nitro-dipyridophenazine)
Formula:	C42 H25 N9 O2 Ru
Formal charge:	0
Formula weight:	788.777 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(OC-6-33'-A)-(10-nitrodipyrido[3,2-a:2',3'-c]phenazine-kappa~2~N~4~,N~5~)bis(1,10-phenanthroline-kappa~2~N~1~,N~10~)ruthenium

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	[O-][N+](=O)c1cccc2nc3c4cccn5c4c4c(cccn4[Ru]545(n6cccc7ccc8cccn4c8c67)n4cccc6ccc7cccn5c7c64)c3nc21
InChI	InChI	1.06	InChI=1S/C18H9N5O2.2C12H8N2.Ru/c24-23(25)13-7-1-6-12-18(13)22-17-11-5-3-9-20-15(11)14-10(16(17)21-12)4-2-8-19-14;21-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h1-9H;21-8H;
InChIKey	InChI	1.06	QHTLGMMSECQGPK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	[Ru].[O-][N+](=O)c1cccc2nc3c4cccnc4c5ncccc5c3nc12.c6cnc7c(c6)ccc8cccnc78.c9cnc%10c(c9)ccc%11cccnc%10%11
SMILES	CACTVS	3.385	[Ru].[O-][N+](=O)c1cccc2nc3c4cccnc4c5ncccc5c3nc12.c6cnc7c(c6)ccc8cccnc78.c9cnc%10c(c9)ccc%11cccnc%10%11
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc2c(c(c1)[N+](=O)[O-])nc3c4c5c6c(c3n2)C=CC=[N]6[Ru]78([N]5=CC=C4)([N]9=C1C(=CC=C9)C=CC2=CC=C[N]7=C21)[N]1=C2C(=CC=C1)C=CC1=CC=C[N]8=C12
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc2c(c(c1)[N+](=O)[O-])nc3c4c5c6c(c3n2)C=CC=[N]6[Ru]78([N]5=CC=C4)([N]9=C1C(=CC=C9)C=CC2=CC=C[N]7=C21)[N]1=C2C(=CC=C1)C=CC1=CC=C[N]8=C12

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