nickel(2+);tris(1,10-phenanthroline);dinitrate;tetrahydrate

C36H32N8NiO10 — CID 139082530

IUPACnickel(2+);tris(1,10-phenanthroline);dinitrate;tetrahydrate
SMILESO.O.O.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ni+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/3C12H8N2.2NO3.Ni.4H2O/c3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*2-1(3)4;;;;;/h3*1-8H;;;;4*1H2/q;;;2*-1;+2;;;;
InChIKeySBFCYBWZSJBMIP-UHFFFAOYSA-N
MW795.39 g/mol
LogP4.57
Rot. Bonds

About nickel(2+);tris(1,10-phenanthroline);dinitrate;tetrahydrate

nickel(2+);tris(1,10-phenanthroline);dinitrate;tetrahydrate (PubChem CID 139082530) has the molecular formula C36H32N8NiO10 and a molecular weight of 795.39 g/mol. Its IUPAC name is nickel(2+);tris(1,10-phenanthroline);dinitrate;tetrahydrate.

Molecular Properties

Compound Namenickel(2+);tris(1,10-phenanthroline);dinitrate;tetrahydrate
PubChem CID139082530
Molecular FormulaC36H32N8NiO10
Molecular Weight795.39 g/mol
Exact Mass794.16
IUPAC Namenickel(2+);tris(1,10-phenanthroline);dinitrate;tetrahydrate
SMILESO.O.O.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ni+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/3C12H8N2.2NO3.Ni.4H2O/c3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*2-1(3)4;;;;;/h3*1-8H;;;;4*1H2/q;;;2*-1;+2;;;;
InChIKeySBFCYBWZSJBMIP-UHFFFAOYSA-N
XLogP4.57
TPSA335.74 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.39
LogP ≤ 54.57
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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Related Compounds

1,10-Phenanthroline ferrous perchlorate
CID 84537
1,10-Phenanthroline ferrous sulfate
CID 84567
Tris(1,10-phenanthroline)iron(2+)
CID 84602
Tris(bipyridine)ruthenium(II) chloride hexahydrate
CID 170850
Nickel(2+), tris(4,7-diphenyl-1,10-phenanthroline-kappaN1,kappaN10)-, (OC-6-11)-, nitrate (1:2)
CID 11979834
Tris(1,10-phenanthroline); dichlororuthenium
CID 6096197
Delta-[ru(Bpy)2dppz]2+
CID 57336495
Bis(1,10-phenanthroline);quinoxalino[2,3-f][1,10]phenanthroline;ruthenium
CID 57339425
Tris-(1,10-phenanthroline)ruthenium
CID 146725
Triphenanthrolinecobalt(III)
CID 167568
(+)-Tris(1,10-phenanthroline)ruthenium(II)
CID 167804
tris(4,7-diphenyl-1,10-phenanthroline)-rhodium (III)
CID 11979749

Frequently Asked Questions

What is the IUPAC name of nickel(2+);tris(1,10-phenanthroline);dinitrate;tetrahydrate?
The IUPAC name of nickel(2+);tris(1,10-phenanthroline);dinitrate;tetrahydrate (CID 139082530) is nickel(2+);tris(1,10-phenanthroline);dinitrate;tetrahydrate.
What is the SMILES notation for nickel(2+);tris(1,10-phenanthroline);dinitrate;tetrahydrate?
The canonical SMILES for nickel(2+);tris(1,10-phenanthroline);dinitrate;tetrahydrate is O.O.O.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ni+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of nickel(2+);tris(1,10-phenanthroline);dinitrate;tetrahydrate?
The InChIKey is SBFCYBWZSJBMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H8N2.2NO3.Ni.4H2O/c3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*2-1(3)4;;;;;/h3*1-8H;;;;4*1H2/q;;;2*-1;+2;;;;.
What are the key properties of nickel(2+);tris(1,10-phenanthroline);dinitrate;tetrahydrate?
nickel(2+);tris(1,10-phenanthroline);dinitrate;tetrahydrate has a molecular weight of 795.39 g/mol, XLogP of 4.57, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for nickel(2+);tris(1,10-phenanthroline);dinitrate;tetrahydrate is sourced from PubChem (CID 139082530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).