nickel(2+);tris(1,10-phenanthroline);bis(2,4,5-tricarboxybenzoate);hydrate

C56H36N6NiO17 — CID 139082419

IUPACnickel(2+);tris(1,10-phenanthroline);bis(2,4,5-tricarboxybenzoate);hydrate
SMILESO.O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O.O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O.[Ni+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/3C12H8N2.2C10H6O8.Ni.H2O/c3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16;;/h3*1-8H;2*1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18);;1H2/q;;;;;+2;/p-2
InChIKeyIGMIUHJHXRJEFQ-UHFFFAOYSA-L
MW1123.62 g/mol
LogP5.81
Rot. Bonds8

About nickel(2+);tris(1,10-phenanthroline);bis(2,4,5-tricarboxybenzoate);hydrate

nickel(2+);tris(1,10-phenanthroline);bis(2,4,5-tricarboxybenzoate);hydrate (PubChem CID 139082419) has the molecular formula C56H36N6NiO17 and a molecular weight of 1123.62 g/mol. Its IUPAC name is nickel(2+);tris(1,10-phenanthroline);bis(2,4,5-tricarboxybenzoate);hydrate.

Molecular Properties

Compound Namenickel(2+);tris(1,10-phenanthroline);bis(2,4,5-tricarboxybenzoate);hydrate
PubChem CID139082419
Molecular FormulaC56H36N6NiO17
Molecular Weight1123.62 g/mol
Exact Mass1122.15
IUPAC Namenickel(2+);tris(1,10-phenanthroline);bis(2,4,5-tricarboxybenzoate);hydrate
SMILESO.O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O.O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O.[Ni+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/3C12H8N2.2C10H6O8.Ni.H2O/c3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16;;/h3*1-8H;2*1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18);;1H2/q;;;;;+2;/p-2
InChIKeyIGMIUHJHXRJEFQ-UHFFFAOYSA-L
XLogP5.81
TPSA412.90 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001123.62
LogP ≤ 55.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of nickel(2+);tris(1,10-phenanthroline);bis(2,4,5-tricarboxybenzoate);hydrate?
The IUPAC name of nickel(2+);tris(1,10-phenanthroline);bis(2,4,5-tricarboxybenzoate);hydrate (CID 139082419) is nickel(2+);tris(1,10-phenanthroline);bis(2,4,5-tricarboxybenzoate);hydrate.
What is the SMILES notation for nickel(2+);tris(1,10-phenanthroline);bis(2,4,5-tricarboxybenzoate);hydrate?
The canonical SMILES for nickel(2+);tris(1,10-phenanthroline);bis(2,4,5-tricarboxybenzoate);hydrate is O.O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O.O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O.[Ni+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of nickel(2+);tris(1,10-phenanthroline);bis(2,4,5-tricarboxybenzoate);hydrate?
The InChIKey is IGMIUHJHXRJEFQ-UHFFFAOYSA-L. The full InChI is InChI=1S/3C12H8N2.2C10H6O8.Ni.H2O/c3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16;;/h3*1-8H;2*1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18);;1H2/q;;;;;+2;/p-2.
What are the key properties of nickel(2+);tris(1,10-phenanthroline);bis(2,4,5-tricarboxybenzoate);hydrate?
nickel(2+);tris(1,10-phenanthroline);bis(2,4,5-tricarboxybenzoate);hydrate has a molecular weight of 1123.62 g/mol, XLogP of 5.81, 8 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for nickel(2+);tris(1,10-phenanthroline);bis(2,4,5-tricarboxybenzoate);hydrate is sourced from PubChem (CID 139082419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).