hexakis(imidazol-3-ide-4-carbonitrile);nickel(2+);tetrakis(tetrabutylazanium);dihydrate

C88H160N22NiO2 — CID 139130380

IUPAChexakis(imidazol-3-ide-4-carbonitrile);nickel(2+);tetrakis(tetrabutylazanium);dihydrate
SMILESCCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.N#Cc1cnc[n-]1.N#Cc1cnc[n-]1.N#Cc1cnc[n-]1.N#Cc1cnc[n-]1.N#Cc1cnc[n-]1.N#Cc1cnc[n-]1.O.O.[Ni+2]
InChIInChI=1S/4C16H36N.6C4H2N3.Ni.2H2O/c4*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;6*5-1-4-2-6-3-7-4;;;/h4*5-16H2,1-4H3;6*2-3H;;2*1H2/q4*+1;6*-1;+2;;
InChIKeyYGVUMZSESLJCIV-UHFFFAOYSA-N
MW1617.09 g/mol
LogP17.83
Rot. Bonds48

About hexakis(imidazol-3-ide-4-carbonitrile);nickel(2+);tetrakis(tetrabutylazanium);dihydrate

hexakis(imidazol-3-ide-4-carbonitrile);nickel(2+);tetrakis(tetrabutylazanium);dihydrate (PubChem CID 139130380) has the molecular formula C88H160N22NiO2 and a molecular weight of 1617.09 g/mol. Its IUPAC name is hexakis(imidazol-3-ide-4-carbonitrile);nickel(2+);tetrakis(tetrabutylazanium);dihydrate.

Molecular Properties

Compound Namehexakis(imidazol-3-ide-4-carbonitrile);nickel(2+);tetrakis(tetrabutylazanium);dihydrate
PubChem CID139130380
Molecular FormulaC88H160N22NiO2
Molecular Weight1617.09 g/mol
Exact Mass1615.24
IUPAC Namehexakis(imidazol-3-ide-4-carbonitrile);nickel(2+);tetrakis(tetrabutylazanium);dihydrate
SMILESCCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.N#Cc1cnc[n-]1.N#Cc1cnc[n-]1.N#Cc1cnc[n-]1.N#Cc1cnc[n-]1.N#Cc1cnc[n-]1.N#Cc1cnc[n-]1.O.O.[Ni+2]
InChIInChI=1S/4C16H36N.6C4H2N3.Ni.2H2O/c4*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;6*5-1-4-2-6-3-7-4;;;/h4*5-16H2,1-4H3;6*2-3H;;2*1H2/q4*+1;6*-1;+2;;
InChIKeyYGVUMZSESLJCIV-UHFFFAOYSA-N
XLogP17.83
TPSA367.68 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds48
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001617.09
LogP ≤ 517.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze hexakis(imidazol-3-ide-4-carbonitrile);nickel(2+);tetrakis(tetrabutylazanium);dihydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of hexakis(imidazol-3-ide-4-carbonitrile);nickel(2+);tetrakis(tetrabutylazanium);dihydrate?
The IUPAC name of hexakis(imidazol-3-ide-4-carbonitrile);nickel(2+);tetrakis(tetrabutylazanium);dihydrate (CID 139130380) is hexakis(imidazol-3-ide-4-carbonitrile);nickel(2+);tetrakis(tetrabutylazanium);dihydrate.
What is the SMILES notation for hexakis(imidazol-3-ide-4-carbonitrile);nickel(2+);tetrakis(tetrabutylazanium);dihydrate?
The canonical SMILES for hexakis(imidazol-3-ide-4-carbonitrile);nickel(2+);tetrakis(tetrabutylazanium);dihydrate is CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.N#Cc1cnc[n-]1.N#Cc1cnc[n-]1.N#Cc1cnc[n-]1.N#Cc1cnc[n-]1.N#Cc1cnc[n-]1.N#Cc1cnc[n-]1.O.O.[Ni+2].
What is the InChIKey of hexakis(imidazol-3-ide-4-carbonitrile);nickel(2+);tetrakis(tetrabutylazanium);dihydrate?
The InChIKey is YGVUMZSESLJCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/4C16H36N.6C4H2N3.Ni.2H2O/c4*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;6*5-1-4-2-6-3-7-4;;;/h4*5-16H2,1-4H3;6*2-3H;;2*1H2/q4*+1;6*-1;+2;;.
What are the key properties of hexakis(imidazol-3-ide-4-carbonitrile);nickel(2+);tetrakis(tetrabutylazanium);dihydrate?
hexakis(imidazol-3-ide-4-carbonitrile);nickel(2+);tetrakis(tetrabutylazanium);dihydrate has a molecular weight of 1617.09 g/mol, XLogP of 17.83, 48 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(imidazol-3-ide-4-carbonitrile);nickel(2+);tetrakis(tetrabutylazanium);dihydrate is sourced from PubChem (CID 139130380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).