3,4-dioxocyclobutene-1,2-diolate;nickel(2+);tris(1,10-phenanthroline);octahydrate

C40H40N6NiO12 — CID 139067719

IUPAC3,4-dioxocyclobutene-1,2-diolate;nickel(2+);tris(1,10-phenanthroline);octahydrate
SMILESO.O.O.O.O.O.O.O.O=c1c([O-])c([O-])c1=O.[Ni+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/3C12H8N2.C4H2O4.Ni.8H2O/c3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;5-1-2(6)4(8)3(1)7;;;;;;;;;/h3*1-8H;5-6H;;8*1H2/q;;;;+2;;;;;;;;/p-2
InChIKeyQVKYJALKSMKEDB-UHFFFAOYSA-L
MW855.48 g/mol
LogP-0.82
Rot. Bonds

About 3,4-dioxocyclobutene-1,2-diolate;nickel(2+);tris(1,10-phenanthroline);octahydrate

3,4-dioxocyclobutene-1,2-diolate;nickel(2+);tris(1,10-phenanthroline);octahydrate (PubChem CID 139067719) has the molecular formula C40H40N6NiO12 and a molecular weight of 855.48 g/mol. Its IUPAC name is 3,4-dioxocyclobutene-1,2-diolate;nickel(2+);tris(1,10-phenanthroline);octahydrate.

Molecular Properties

Compound Name3,4-dioxocyclobutene-1,2-diolate;nickel(2+);tris(1,10-phenanthroline);octahydrate
PubChem CID139067719
Molecular FormulaC40H40N6NiO12
Molecular Weight855.48 g/mol
Exact Mass854.21
IUPAC Name3,4-dioxocyclobutene-1,2-diolate;nickel(2+);tris(1,10-phenanthroline);octahydrate
SMILESO.O.O.O.O.O.O.O.O=c1c([O-])c([O-])c1=O.[Ni+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/3C12H8N2.C4H2O4.Ni.8H2O/c3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;5-1-2(6)4(8)3(1)7;;;;;;;;;/h3*1-8H;5-6H;;8*1H2/q;;;;+2;;;;;;;;/p-2
InChIKeyQVKYJALKSMKEDB-UHFFFAOYSA-L
XLogP-0.82
TPSA409.60 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500855.48
LogP ≤ 5-0.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

Tris(1,10-phenanthroline)ruthenium(2+)
CID 9548754
Tris(4,7-diphenyl-1,10-phenanthroline)ruthenium(2+)
CID 11980300
bis(1,10-phenanthroline);bis(terbium(3+));pentakis((Z)-1,1,1-trifluoro-5,5-dimethyl-4-oxohex-2-en-2-olate);(Z)-6,6,6-trifluoro-2,2-dimethyl-5-oxohex-3-en-3-olate
CID 139144078
disilver;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis(1,10-phenanthroline)
CID 139171199
Copper;oxalate;bis(1,10-phenanthroline)
CID 176468463
Cobalt(3+);tris(1,10-phenanthroline);perchlorate
CID 176468466
Dichlorotris(1,10-phenanthroline)ruthenium(II) hydrate
CID 59869622
Ru(Tmp)3
CID 124201515
Tris(1,10-phenanthroline)ruthenium dichloride
CID 138375736
Cerium;tetrakis(2-(2,3-dihydropyridin-2-yl)-2,3-dihydropyridine);europium;heptakis(1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);tris(1,10-phenanthroline);terbium
CID 157432516
Cerium;tris(2-(2,3-dihydropyridin-2-yl)-2,3-dihydropyridine);europium;hexakis(1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);tris(1,10-phenanthroline);terbium
CID 157616899
Cerium;tris(2-(2,3-dihydropyridin-2-yl)-2,3-dihydropyridine);europium;europium(2+);europium(3+);tris(1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);tris(1,10-phenanthroline);terbium;terbium(3+);octachloride
CID 157779187

Frequently Asked Questions

What is the IUPAC name of 3,4-dioxocyclobutene-1,2-diolate;nickel(2+);tris(1,10-phenanthroline);octahydrate?
The IUPAC name of 3,4-dioxocyclobutene-1,2-diolate;nickel(2+);tris(1,10-phenanthroline);octahydrate (CID 139067719) is 3,4-dioxocyclobutene-1,2-diolate;nickel(2+);tris(1,10-phenanthroline);octahydrate.
What is the SMILES notation for 3,4-dioxocyclobutene-1,2-diolate;nickel(2+);tris(1,10-phenanthroline);octahydrate?
The canonical SMILES for 3,4-dioxocyclobutene-1,2-diolate;nickel(2+);tris(1,10-phenanthroline);octahydrate is O.O.O.O.O.O.O.O.O=c1c([O-])c([O-])c1=O.[Ni+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of 3,4-dioxocyclobutene-1,2-diolate;nickel(2+);tris(1,10-phenanthroline);octahydrate?
The InChIKey is QVKYJALKSMKEDB-UHFFFAOYSA-L. The full InChI is InChI=1S/3C12H8N2.C4H2O4.Ni.8H2O/c3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;5-1-2(6)4(8)3(1)7;;;;;;;;;/h3*1-8H;5-6H;;8*1H2/q;;;;+2;;;;;;;;/p-2.
What are the key properties of 3,4-dioxocyclobutene-1,2-diolate;nickel(2+);tris(1,10-phenanthroline);octahydrate?
3,4-dioxocyclobutene-1,2-diolate;nickel(2+);tris(1,10-phenanthroline);octahydrate has a molecular weight of 855.48 g/mol, XLogP of -0.82, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dioxocyclobutene-1,2-diolate;nickel(2+);tris(1,10-phenanthroline);octahydrate is sourced from PubChem (CID 139067719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).