3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate;isocyanomethane;bis(2-pyridin-2-ylpyridine);ruthenium(2+)

C28H19Cl2N5O4Ru — CID 139167388

IUPAC3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate;isocyanomethane;bis(2-pyridin-2-ylpyridine);ruthenium(2+)
SMILESO=C1C(=O)C(Cl)=C([O-])C([O-])=C1Cl.[C-]#[N+]C.[Ru+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/2C10H8N2.C6H2Cl2O4.C2H3N.Ru/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;7-1-3(9)5(11)2(8)6(12)4(1)10;1-3-2;/h2*1-8H;9,11H;1H3;/q;;;;+2/p-2
InChIKeyWQYVZPFRBYDRGG-UHFFFAOYSA-L
MW661.47 g/mol
LogP3.58
Rot. Bonds2

About 3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate;isocyanomethane;bis(2-pyridin-2-ylpyridine);ruthenium(2+)

3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate;isocyanomethane;bis(2-pyridin-2-ylpyridine);ruthenium(2+) (PubChem CID 139167388) has the molecular formula C28H19Cl2N5O4Ru and a molecular weight of 661.47 g/mol. Its IUPAC name is 3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate;isocyanomethane;bis(2-pyridin-2-ylpyridine);ruthenium(2+).

Molecular Properties

Compound Name3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate;isocyanomethane;bis(2-pyridin-2-ylpyridine);ruthenium(2+)
PubChem CID139167388
Molecular FormulaC28H19Cl2N5O4Ru
Molecular Weight661.47 g/mol
Exact Mass660.99
IUPAC Name3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate;isocyanomethane;bis(2-pyridin-2-ylpyridine);ruthenium(2+)
SMILESO=C1C(=O)C(Cl)=C([O-])C([O-])=C1Cl.[C-]#[N+]C.[Ru+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/2C10H8N2.C6H2Cl2O4.C2H3N.Ru/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;7-1-3(9)5(11)2(8)6(12)4(1)10;1-3-2;/h2*1-8H;9,11H;1H3;/q;;;;+2/p-2
InChIKeyWQYVZPFRBYDRGG-UHFFFAOYSA-L
XLogP3.58
TPSA136.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.47
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}

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Related Compounds

Tris(2,2a(2)-bipyridyl)dichlororuthenium(II) hexahydrate
CID 165340051
hexakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis(lanthanum(3+));bis(2-pyridin-2-ylpyridine)
CID 139173571
Tris(2,2'-bipyridine)diperchloratoruthenium
CID 139144531
Copper;bis(2-pyridin-2-ylpyridine);cyanate;perchlorate
CID 139053507
racemic cis-(2,2'-bipyridyl-kappa^2^N,N')oxo(pentane-2,4-dionato-kappa^2^O,O')(thiocyanato-kappaN)vanadium(IV)
CID 139059781
(2,2'-Bipyridyl-kappa^2^N,N')(chloranilato-kappa^2^O,O')copper(II)
CID 139068525
Tricopper;2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate);bis(2,6-dipyridin-2-ylpyridine)
CID 139130008
Dicopper;bis(3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate);pentakis(2-pyridin-2-ylpyridine);dihydrate
CID 139160690
Acetonitrile;3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate;nickel(2+);bis(2-pyridin-2-ylpyridine);hydrate
CID 139177897
Bis-(2,2'-bipyridine)-bis-mu-maleato-diaqua-dizinc Dihydrate
CID 168307681
acetonitrile;2,6-dipyridin-2-ylpyridine;nickel(2+);(Z)-4-oxopent-2-en-2-olate;perchlorate
CID 168343308
Copper;oxidanium;3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate;methanol;2-pyridin-2-ylpyridine
CID 168347953

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate;isocyanomethane;bis(2-pyridin-2-ylpyridine);ruthenium(2+)?
The IUPAC name of 3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate;isocyanomethane;bis(2-pyridin-2-ylpyridine);ruthenium(2+) (CID 139167388) is 3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate;isocyanomethane;bis(2-pyridin-2-ylpyridine);ruthenium(2+).
What is the SMILES notation for 3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate;isocyanomethane;bis(2-pyridin-2-ylpyridine);ruthenium(2+)?
The canonical SMILES for 3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate;isocyanomethane;bis(2-pyridin-2-ylpyridine);ruthenium(2+) is O=C1C(=O)C(Cl)=C([O-])C([O-])=C1Cl.[C-]#[N+]C.[Ru+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.
What is the InChIKey of 3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate;isocyanomethane;bis(2-pyridin-2-ylpyridine);ruthenium(2+)?
The InChIKey is WQYVZPFRBYDRGG-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H8N2.C6H2Cl2O4.C2H3N.Ru/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;7-1-3(9)5(11)2(8)6(12)4(1)10;1-3-2;/h2*1-8H;9,11H;1H3;/q;;;;+2/p-2.
What are the key properties of 3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate;isocyanomethane;bis(2-pyridin-2-ylpyridine);ruthenium(2+)?
3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate;isocyanomethane;bis(2-pyridin-2-ylpyridine);ruthenium(2+) has a molecular weight of 661.47 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate;isocyanomethane;bis(2-pyridin-2-ylpyridine);ruthenium(2+) is sourced from PubChem (CID 139167388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).