tetrakis([4-chloro-3-(trifluoromethyl)phenyl]-cyanoazanide);ethanol;bis(ethoxy(dipyridin-2-yl)methanolate);bis(hydroxy(dipyridin-2-yl)methanolate);tetrakis(nickel(2+))

C84H68Cl4F12N16Ni4O10 — CID 139168089

IUPACtetrakis([4-chloro-3-(trifluoromethyl)phenyl]-cyanoazanide);ethanol;bis(ethoxy(dipyridin-2-yl)methanolate);bis(hydroxy(dipyridin-2-yl)methanolate);tetrakis(nickel(2+))
SMILESCCO.CCO.CCOC([O-])(c1ccccn1)c1ccccn1.CCOC([O-])(c1ccccn1)c1ccccn1.N#C[N-]c1ccc(Cl)c(C(F)(F)F)c1.N#C[N-]c1ccc(Cl)c(C(F)(F)F)c1.N#C[N-]c1ccc(Cl)c(C(F)(F)F)c1.N#C[N-]c1ccc(Cl)c(C(F)(F)F)c1.[Ni+2].[Ni+2].[Ni+2].[Ni+2].[O-]C(O)(c1ccccn1)c1ccccn1.[O-]C(O)(c1ccccn1)c1ccccn1
InChIInChI=1S/2C13H13N2O2.2C11H9N2O2.4C8H3ClF3N2.2C2H6O.4Ni/c2*1-2-17-13(16,11-7-3-5-9-14-11)12-8-4-6-10-15-12;2*14-11(15,9-5-1-3-7-12-9)10-6-2-4-8-13-10;4*9-7-2-1-5(14-4-13)3-6(7)8(10,11)12;2*1-2-3;;;;/h2*3-10H,2H2,1H3;2*1-8,14H;4*1-3H;2*3H,2H2,1H3;;;;/q8*-1;;;4*+2
InChIKeyODXNEIKMQLJGLQ-UHFFFAOYSA-N
MW2066.13 g/mol
LogP17.58
Rot. Bonds16

About tetrakis([4-chloro-3-(trifluoromethyl)phenyl]-cyanoazanide);ethanol;bis(ethoxy(dipyridin-2-yl)methanolate);bis(hydroxy(dipyridin-2-yl)methanolate);tetrakis(nickel(2+))

tetrakis([4-chloro-3-(trifluoromethyl)phenyl]-cyanoazanide);ethanol;bis(ethoxy(dipyridin-2-yl)methanolate);bis(hydroxy(dipyridin-2-yl)methanolate);tetrakis(nickel(2+)) (PubChem CID 139168089) has the molecular formula C84H68Cl4F12N16Ni4O10 and a molecular weight of 2066.13 g/mol. Its IUPAC name is tetrakis([4-chloro-3-(trifluoromethyl)phenyl]-cyanoazanide);ethanol;bis(ethoxy(dipyridin-2-yl)methanolate);bis(hydroxy(dipyridin-2-yl)methanolate);tetrakis(nickel(2+)).

Molecular Properties

Compound Nametetrakis([4-chloro-3-(trifluoromethyl)phenyl]-cyanoazanide);ethanol;bis(ethoxy(dipyridin-2-yl)methanolate);bis(hydroxy(dipyridin-2-yl)methanolate);tetrakis(nickel(2+))
PubChem CID139168089
Molecular FormulaC84H68Cl4F12N16Ni4O10
Molecular Weight2066.13 g/mol
Exact Mass2060.13
IUPAC Nametetrakis([4-chloro-3-(trifluoromethyl)phenyl]-cyanoazanide);ethanol;bis(ethoxy(dipyridin-2-yl)methanolate);bis(hydroxy(dipyridin-2-yl)methanolate);tetrakis(nickel(2+))
SMILESCCO.CCO.CCOC([O-])(c1ccccn1)c1ccccn1.CCOC([O-])(c1ccccn1)c1ccccn1.N#C[N-]c1ccc(Cl)c(C(F)(F)F)c1.N#C[N-]c1ccc(Cl)c(C(F)(F)F)c1.N#C[N-]c1ccc(Cl)c(C(F)(F)F)c1.N#C[N-]c1ccc(Cl)c(C(F)(F)F)c1.[Ni+2].[Ni+2].[Ni+2].[Ni+2].[O-]C(O)(c1ccccn1)c1ccccn1.[O-]C(O)(c1ccccn1)c1ccccn1
InChIInChI=1S/2C13H13N2O2.2C11H9N2O2.4C8H3ClF3N2.2C2H6O.4Ni/c2*1-2-17-13(16,11-7-3-5-9-14-11)12-8-4-6-10-15-12;2*14-11(15,9-5-1-3-7-12-9)10-6-2-4-8-13-10;4*9-7-2-1-5(14-4-13)3-6(7)8(10,11)12;2*1-2-3;;;;/h2*3-10H,2H2,1H3;2*1-8,14H;4*1-3H;2*3H,2H2,1H3;;;;/q8*-1;;;4*+2
InChIKeyODXNEIKMQLJGLQ-UHFFFAOYSA-N
XLogP17.58
TPSA446.30 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds16
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002066.13
LogP ≤ 517.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetrakis([4-chloro-3-(trifluoromethyl)phenyl]-cyanoazanide);ethanol;bis(ethoxy(dipyridin-2-yl)methanolate);bis(hydroxy(dipyridin-2-yl)methanolate);tetrakis(nickel(2+))?
The IUPAC name of tetrakis([4-chloro-3-(trifluoromethyl)phenyl]-cyanoazanide);ethanol;bis(ethoxy(dipyridin-2-yl)methanolate);bis(hydroxy(dipyridin-2-yl)methanolate);tetrakis(nickel(2+)) (CID 139168089) is tetrakis([4-chloro-3-(trifluoromethyl)phenyl]-cyanoazanide);ethanol;bis(ethoxy(dipyridin-2-yl)methanolate);bis(hydroxy(dipyridin-2-yl)methanolate);tetrakis(nickel(2+)).
What is the SMILES notation for tetrakis([4-chloro-3-(trifluoromethyl)phenyl]-cyanoazanide);ethanol;bis(ethoxy(dipyridin-2-yl)methanolate);bis(hydroxy(dipyridin-2-yl)methanolate);tetrakis(nickel(2+))?
The canonical SMILES for tetrakis([4-chloro-3-(trifluoromethyl)phenyl]-cyanoazanide);ethanol;bis(ethoxy(dipyridin-2-yl)methanolate);bis(hydroxy(dipyridin-2-yl)methanolate);tetrakis(nickel(2+)) is CCO.CCO.CCOC([O-])(c1ccccn1)c1ccccn1.CCOC([O-])(c1ccccn1)c1ccccn1.N#C[N-]c1ccc(Cl)c(C(F)(F)F)c1.N#C[N-]c1ccc(Cl)c(C(F)(F)F)c1.N#C[N-]c1ccc(Cl)c(C(F)(F)F)c1.N#C[N-]c1ccc(Cl)c(C(F)(F)F)c1.[Ni+2].[Ni+2].[Ni+2].[Ni+2].[O-]C(O)(c1ccccn1)c1ccccn1.[O-]C(O)(c1ccccn1)c1ccccn1.
What is the InChIKey of tetrakis([4-chloro-3-(trifluoromethyl)phenyl]-cyanoazanide);ethanol;bis(ethoxy(dipyridin-2-yl)methanolate);bis(hydroxy(dipyridin-2-yl)methanolate);tetrakis(nickel(2+))?
The InChIKey is ODXNEIKMQLJGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H13N2O2.2C11H9N2O2.4C8H3ClF3N2.2C2H6O.4Ni/c2*1-2-17-13(16,11-7-3-5-9-14-11)12-8-4-6-10-15-12;2*14-11(15,9-5-1-3-7-12-9)10-6-2-4-8-13-10;4*9-7-2-1-5(14-4-13)3-6(7)8(10,11)12;2*1-2-3;;;;/h2*3-10H,2H2,1H3;2*1-8,14H;4*1-3H;2*3H,2H2,1H3;;;;/q8*-1;;;4*+2.
What are the key properties of tetrakis([4-chloro-3-(trifluoromethyl)phenyl]-cyanoazanide);ethanol;bis(ethoxy(dipyridin-2-yl)methanolate);bis(hydroxy(dipyridin-2-yl)methanolate);tetrakis(nickel(2+))?
tetrakis([4-chloro-3-(trifluoromethyl)phenyl]-cyanoazanide);ethanol;bis(ethoxy(dipyridin-2-yl)methanolate);bis(hydroxy(dipyridin-2-yl)methanolate);tetrakis(nickel(2+)) has a molecular weight of 2066.13 g/mol, XLogP of 17.58, 16 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis([4-chloro-3-(trifluoromethyl)phenyl]-cyanoazanide);ethanol;bis(ethoxy(dipyridin-2-yl)methanolate);bis(hydroxy(dipyridin-2-yl)methanolate);tetrakis(nickel(2+)) is sourced from PubChem (CID 139168089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).