nickel(2+);tris(1,10-phenanthroline-5,6-dione);diperchlorate

C36H18Cl2N6NiO14 — CID 139206987

IUPACnickel(2+);tris(1,10-phenanthroline-5,6-dione);diperchlorate
SMILESO=C1C(=O)c2cccnc2-c2ncccc21.O=C1C(=O)c2cccnc2-c2ncccc21.O=C1C(=O)c2cccnc2-c2ncccc21.[Ni+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/3C12H6N2O2.2ClHO4.Ni/c3*15-11-7-3-1-5-13-9(7)10-8(12(11)16)4-2-6-14-10;2*2-1(3,4)5;/h3*1-6H;2*(H,2,3,4,5);/q;;;;;+2/p-2
InChIKeySMBBCCBCAGHQAU-UHFFFAOYSA-L
MW888.17 g/mol
LogP-4.95
Rot. Bonds

About nickel(2+);tris(1,10-phenanthroline-5,6-dione);diperchlorate

nickel(2+);tris(1,10-phenanthroline-5,6-dione);diperchlorate (PubChem CID 139206987) has the molecular formula C36H18Cl2N6NiO14 and a molecular weight of 888.17 g/mol. Its IUPAC name is nickel(2+);tris(1,10-phenanthroline-5,6-dione);diperchlorate.

Molecular Properties

Compound Namenickel(2+);tris(1,10-phenanthroline-5,6-dione);diperchlorate
PubChem CID139206987
Molecular FormulaC36H18Cl2N6NiO14
Molecular Weight888.17 g/mol
Exact Mass885.96
IUPAC Namenickel(2+);tris(1,10-phenanthroline-5,6-dione);diperchlorate
SMILESO=C1C(=O)c2cccnc2-c2ncccc21.O=C1C(=O)c2cccnc2-c2ncccc21.O=C1C(=O)c2cccnc2-c2ncccc21.[Ni+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/3C12H6N2O2.2ClHO4.Ni/c3*15-11-7-3-1-5-13-9(7)10-8(12(11)16)4-2-6-14-10;2*2-1(3,4)5;/h3*1-6H;2*(H,2,3,4,5);/q;;;;;+2/p-2
InChIKeySMBBCCBCAGHQAU-UHFFFAOYSA-L
XLogP-4.95
TPSA364.24 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.17
LogP ≤ 5-4.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

tris((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);1,10-phenanthroline-5,6-dione;toluene;yttrium(3+)
CID 139172879
CID 139162752
CID 139162752
1,10-Phenanthroline-5,6-dione;bis(2-pyridin-2-ylpyridine);ruthenium(2+)
CID 15772851
CID 139042875
CID 139042875
(4-Acetylpyridine)(tetraphenylporphyrinato)zinc(II)
CID 139069160
Bis(1,10-phenanthroline-5,6-dione) diaminoglyoxime
CID 139070798
Bis(1,10-phenanthroline-5,6-dione-kappa^2^N,N')silver(I) perchlorate
CID 139072912
Tris(1,10-phenanthroline-5,6-dione-kappa^2^N,N')zinc bis(perchlorate) acetonitrile monosolvate
CID 139082071
Manganese(2+);bis(1,10-phenanthroline-5,6-dione);diisothiocyanate
CID 139144957
(2E)-2-(3-oxoindol-1-id-2-ylidene)indol-1-id-3-one;tetrakis(2-pyridin-2-ylpyridine);ruthenium(2+);ruthenium(3+);triperchlorate
CID 139170511
Bis(1,10-phenanthroline);1,10-phenanthroline-5,6-dione;ruthenium(2+)
CID 139247796
Bis(4,5-difluoren-9-one)diaquazinc(II) diperchlorate
CID 168308723

Frequently Asked Questions

What is the IUPAC name of nickel(2+);tris(1,10-phenanthroline-5,6-dione);diperchlorate?
The IUPAC name of nickel(2+);tris(1,10-phenanthroline-5,6-dione);diperchlorate (CID 139206987) is nickel(2+);tris(1,10-phenanthroline-5,6-dione);diperchlorate.
What is the SMILES notation for nickel(2+);tris(1,10-phenanthroline-5,6-dione);diperchlorate?
The canonical SMILES for nickel(2+);tris(1,10-phenanthroline-5,6-dione);diperchlorate is O=C1C(=O)c2cccnc2-c2ncccc21.O=C1C(=O)c2cccnc2-c2ncccc21.O=C1C(=O)c2cccnc2-c2ncccc21.[Ni+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of nickel(2+);tris(1,10-phenanthroline-5,6-dione);diperchlorate?
The InChIKey is SMBBCCBCAGHQAU-UHFFFAOYSA-L. The full InChI is InChI=1S/3C12H6N2O2.2ClHO4.Ni/c3*15-11-7-3-1-5-13-9(7)10-8(12(11)16)4-2-6-14-10;2*2-1(3,4)5;/h3*1-6H;2*(H,2,3,4,5);/q;;;;;+2/p-2.
What are the key properties of nickel(2+);tris(1,10-phenanthroline-5,6-dione);diperchlorate?
nickel(2+);tris(1,10-phenanthroline-5,6-dione);diperchlorate has a molecular weight of 888.17 g/mol, XLogP of -4.95, 0 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for nickel(2+);tris(1,10-phenanthroline-5,6-dione);diperchlorate is sourced from PubChem (CID 139206987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).