tris(4,7-diphenyl-1,10-phenanthroline);nickel(2+);dinitrate

C72H48N8NiO6 — CID 11979834

IUPACtris(4,7-diphenyl-1,10-phenanthroline);nickel(2+);dinitrate
SMILESO=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ni+2].c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1
InChIInChI=1S/3C24H16N2.2NO3.Ni/c3*1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;2*2-1(3)4;/h3*1-16H;;;/q;;;2*-1;+2
InChIKeyVIACREPMAZOELJ-UHFFFAOYSA-N
MW1179.92 g/mol
LogP17.87
Rot. Bonds6

About tris(4,7-diphenyl-1,10-phenanthroline);nickel(2+);dinitrate

tris(4,7-diphenyl-1,10-phenanthroline);nickel(2+);dinitrate (PubChem CID 11979834) has the molecular formula C72H48N8NiO6 and a molecular weight of 1179.92 g/mol. Its IUPAC name is tris(4,7-diphenyl-1,10-phenanthroline);nickel(2+);dinitrate.

Molecular Properties

Compound Nametris(4,7-diphenyl-1,10-phenanthroline);nickel(2+);dinitrate
PubChem CID11979834
Molecular FormulaC72H48N8NiO6
Molecular Weight1179.92 g/mol
Exact Mass1178.31
IUPAC Nametris(4,7-diphenyl-1,10-phenanthroline);nickel(2+);dinitrate
SMILESO=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ni+2].c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1
InChIInChI=1S/3C24H16N2.2NO3.Ni/c3*1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;2*2-1(3)4;/h3*1-16H;;;/q;;;2*-1;+2
InChIKeyVIACREPMAZOELJ-UHFFFAOYSA-N
XLogP17.87
TPSA209.74 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001179.92
LogP ≤ 517.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris(4,7-diphenyl-1,10-phenanthroline);nickel(2+);dinitrate?
The IUPAC name of tris(4,7-diphenyl-1,10-phenanthroline);nickel(2+);dinitrate (CID 11979834) is tris(4,7-diphenyl-1,10-phenanthroline);nickel(2+);dinitrate.
What is the SMILES notation for tris(4,7-diphenyl-1,10-phenanthroline);nickel(2+);dinitrate?
The canonical SMILES for tris(4,7-diphenyl-1,10-phenanthroline);nickel(2+);dinitrate is O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ni+2].c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.
What is the InChIKey of tris(4,7-diphenyl-1,10-phenanthroline);nickel(2+);dinitrate?
The InChIKey is VIACREPMAZOELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C24H16N2.2NO3.Ni/c3*1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;2*2-1(3)4;/h3*1-16H;;;/q;;;2*-1;+2.
What are the key properties of tris(4,7-diphenyl-1,10-phenanthroline);nickel(2+);dinitrate?
tris(4,7-diphenyl-1,10-phenanthroline);nickel(2+);dinitrate has a molecular weight of 1179.92 g/mol, XLogP of 17.87, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4,7-diphenyl-1,10-phenanthroline);nickel(2+);dinitrate is sourced from PubChem (CID 11979834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).