acetonitrile;3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate;nickel(2+);bis(2-pyridin-2-ylpyridine);hydrate

C28H21Cl2N5NiO5 — CID 139177897

IUPACacetonitrile;3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate;nickel(2+);bis(2-pyridin-2-ylpyridine);hydrate
SMILESCC#N.O.O=C1C(=O)C(Cl)=C([O-])C([O-])=C1Cl.[Ni+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/2C10H8N2.C6H2Cl2O4.C2H3N.Ni.H2O/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;1-2-3;;/h2*1-8H;9,11H;1H3;;1H2/q;;;;+2;/p-2
InChIKeyZMWDVFJWRXLVPA-UHFFFAOYSA-L
MW637.11 g/mol
LogP2.75
Rot. Bonds2

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

acetonitrile;3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate;nickel(2+);bis(2-pyridin-2-ylpyridine);hydrate (PubChem CID 139177897) has the molecular formula C28H21Cl2N5NiO5 and a molecular weight of 637.11 g/mol. Its IUPAC name is acetonitrile;3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate;nickel(2+);bis(2-pyridin-2-ylpyridine);hydrate.

Molecular Properties

Compound Nameacetonitrile;3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate;nickel(2+);bis(2-pyridin-2-ylpyridine);hydrate
PubChem CID139177897
Molecular FormulaC28H21Cl2N5NiO5
Molecular Weight637.11 g/mol
Exact Mass635.03
IUPAC Nameacetonitrile;3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate;nickel(2+);bis(2-pyridin-2-ylpyridine);hydrate
SMILESCC#N.O.O=C1C(=O)C(Cl)=C([O-])C([O-])=C1Cl.[Ni+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/2C10H8N2.C6H2Cl2O4.C2H3N.Ni.H2O/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;1-2-3;;/h2*1-8H;9,11H;1H3;;1H2/q;;;;+2;/p-2
InChIKeyZMWDVFJWRXLVPA-UHFFFAOYSA-L
XLogP2.75
TPSA187.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.11
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

racemic cis-(2,2'-bipyridyl-kappa^2^N,N')oxo(pentane-2,4-dionato-kappa^2^O,O')(thiocyanato-kappaN)vanadium(IV)
CID 139059781
Bis(2,2'-bipyridine-kappa^2^N,N')(oxalato-kappa^2^O^1^,O^2^)nickel(II) pentahydrate
CID 139061820
(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
3,6-Dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate;isocyanomethane;bis(2-pyridin-2-ylpyridine);ruthenium(2+)
CID 139167388
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 acetonitrile;3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate;nickel(2+);bis(2-pyridin-2-ylpyridine);hydrate?
The IUPAC name of acetonitrile;3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate;nickel(2+);bis(2-pyridin-2-ylpyridine);hydrate (CID 139177897) is acetonitrile;3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate;nickel(2+);bis(2-pyridin-2-ylpyridine);hydrate.
What is the SMILES notation for acetonitrile;3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate;nickel(2+);bis(2-pyridin-2-ylpyridine);hydrate?
The canonical SMILES for acetonitrile;3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate;nickel(2+);bis(2-pyridin-2-ylpyridine);hydrate is CC#N.O.O=C1C(=O)C(Cl)=C([O-])C([O-])=C1Cl.[Ni+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.
What is the InChIKey of acetonitrile;3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate;nickel(2+);bis(2-pyridin-2-ylpyridine);hydrate?
The InChIKey is ZMWDVFJWRXLVPA-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H8N2.C6H2Cl2O4.C2H3N.Ni.H2O/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;1-2-3;;/h2*1-8H;9,11H;1H3;;1H2/q;;;;+2;/p-2.
What are the key properties of acetonitrile;3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate;nickel(2+);bis(2-pyridin-2-ylpyridine);hydrate?
acetonitrile;3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate;nickel(2+);bis(2-pyridin-2-ylpyridine);hydrate has a molecular weight of 637.11 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;3,6-dichloro-4,5-dioxocyclohexa-2,6-diene-1,2-diolate;nickel(2+);bis(2-pyridin-2-ylpyridine);hydrate is sourced from PubChem (CID 139177897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).