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

C37H30N10NiO7S — CID 139056982

IUPACnickel(2+);tris(1,10-phenanthroline);thiourea;dinitrate;hydrate
SMILESNC(N)=S.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ni+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/3C12H8N2.CH4N2S.2NO3.Ni.H2O/c3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;3*2-1(3)4;;/h3*1-8H;(H4,2,3,4);;;;1H2/q;;;;2*-1;+2;
InChIKeyJVJKWUGCVCLRST-UHFFFAOYSA-N
MW817.47 g/mol
LogP6.23
Rot. Bonds

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

nickel(2+);tris(1,10-phenanthroline);thiourea;dinitrate;hydrate (PubChem CID 139056982) has the molecular formula C37H30N10NiO7S and a molecular weight of 817.47 g/mol. Its IUPAC name is nickel(2+);tris(1,10-phenanthroline);thiourea;dinitrate;hydrate.

Molecular Properties

Compound Namenickel(2+);tris(1,10-phenanthroline);thiourea;dinitrate;hydrate
PubChem CID139056982
Molecular FormulaC37H30N10NiO7S
Molecular Weight817.47 g/mol
Exact Mass816.14
IUPAC Namenickel(2+);tris(1,10-phenanthroline);thiourea;dinitrate;hydrate
SMILESNC(N)=S.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ni+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/3C12H8N2.CH4N2S.2NO3.Ni.H2O/c3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;3*2-1(3)4;;/h3*1-8H;(H4,2,3,4);;;;1H2/q;;;;2*-1;+2;
InChIKeyJVJKWUGCVCLRST-UHFFFAOYSA-N
XLogP6.23
TPSA293.28 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500817.47
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1,10-Phenanthroline ferrous sulfate
CID 84567
Nickel(2+), tris(4,7-diphenyl-1,10-phenanthroline-kappaN1,kappaN10)-, (OC-6-11)-, nitrate (1:2)
CID 11979834
Delta-[ru(Bpy)2dppz]2+
CID 57336495
Bis(1,10-phenanthroline);quinoxalino[2,3-f][1,10]phenanthroline;ruthenium
CID 57339425
Ru(II)(phen)2(phen-cyclen-2H+)
CID 16683884
Ru(II)(phen)2(phen-cyclam-2H+)
CID 16683894
2,6-Dipyridin-2-ylpyridine;1,10-phenanthroline;ruthenium(2+)
CID 5289316
Bis(pyrazino[2,3-f]quinoxaline);quinoxalino[2,3-f][1,10]phenanthroline;ruthenium(2+)
CID 57261388
Bis(1,10-phenanthroline)platinum(II)
CID 162394466
Tris(1,10-phenanthroline)ruthenium(2+)
CID 9548754
Tris(4,7-diphenyl-1,10-phenanthroline)ruthenium(2+)
CID 11980300
Tris(1,10-phenanthroline-kappa^2^N,N')iron(II) bis[bis(trifluoromethylsulfonyl)imide] monohydrate
CID 139087157

Frequently Asked Questions

What is the IUPAC name of nickel(2+);tris(1,10-phenanthroline);thiourea;dinitrate;hydrate?
The IUPAC name of nickel(2+);tris(1,10-phenanthroline);thiourea;dinitrate;hydrate (CID 139056982) is nickel(2+);tris(1,10-phenanthroline);thiourea;dinitrate;hydrate.
What is the SMILES notation for nickel(2+);tris(1,10-phenanthroline);thiourea;dinitrate;hydrate?
The canonical SMILES for nickel(2+);tris(1,10-phenanthroline);thiourea;dinitrate;hydrate is NC(N)=S.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);thiourea;dinitrate;hydrate?
The InChIKey is JVJKWUGCVCLRST-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H8N2.CH4N2S.2NO3.Ni.H2O/c3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;3*2-1(3)4;;/h3*1-8H;(H4,2,3,4);;;;1H2/q;;;;2*-1;+2;.
What are the key properties of nickel(2+);tris(1,10-phenanthroline);thiourea;dinitrate;hydrate?
nickel(2+);tris(1,10-phenanthroline);thiourea;dinitrate;hydrate has a molecular weight of 817.47 g/mol, XLogP of 6.23, 0 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for nickel(2+);tris(1,10-phenanthroline);thiourea;dinitrate;hydrate is sourced from PubChem (CID 139056982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).