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R7U : Summary
Code
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R7U
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One-letter code
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X
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Molecule name
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RUTHENIUM WIRE, 7 CARBON LINKER
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Synonyms
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BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~][3-{[7-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~,N~10~)HEP
TYL]OXY}-N,N-DIMETHYLANILINATO(2-)]RUTHENIUM
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Systematic names
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Formula
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C47 H65 N7 O Ru
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Formal charge
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0
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Molecular weight
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845.135 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O(c1cccc(N(C)C)c1)CCCCCCCC4=C3C=CC2=CC=CN8C2=C3N(C=C4)[Ru]86%11(N7C(C5N6CCCC5)CCCC7)N9CCC=CC9C%10N%11CCCC%10 |
SMILES
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CACTVS |
3.341 |
CN(C)c1cccc(OCCCCCCCC2=C3C=CC4=CC=CN5C4=C3N(C=C2)[Ru]567(N8CCCC[CH]8[CH]9CCCCN69)N%10CCCC[CH]%10[CH]%11C=CCCN7%11)c1 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CN(C)c1cccc(c1)OCCCCCCCC2=C3C=CC4=CC=CN5C4=C3N([Ru]567(N8CCCCC8C9N6CCCC9)N1CCCCC1C1N7CCC=C1)C=C2 |
Canonical SMILES
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CACTVS |
3.341 |
CN(C)c1cccc(OCCCCCCCC2=C3C=CC4=CC=CN5C4=C3N(C=C2)[Ru]567(N8CCCC[C@@H]8[C@H]9CCCCN69)N%10CCCC[C@H]%10[C@H]%11C=CCCN7%11)c1 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CN(C)c1cccc(c1)OCCCCCCCC2=C3C=CC4=CC=CN5C4=C3N([Ru]567(N8CCCCC8C9N6CCCC9)N1CCCCC1C1N7CCC=C1)C=C2 |
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IUPAC InChI | InChI=1S/C27H31N3O.C10H18N2.C10H16N2.Ru/c1-30(2)23-12-8-13-24(20-23)31-19-7-5-3-4-6-10-21-16-18-29-27-25(21)15-14-22-11-9-17-28-26(22)27;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h8-9,11-18,20H,3-7,10,19H2,1-2H3;9-10H,1-8H2;1,5,9-10H,2-4,6-8H2;/q3*-2;+6/t;;9-,10?;/m..1./s1 |
IUPAC InChI key | IMQTUEGSOQVAKT-VRDUHUMSSA-N |
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wwPDB Information |
Atom count
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121 (56 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2006-02-24
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Last modified at
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2020-06-17
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Status
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Released
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Obsoleted
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Not Assigned
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