tetrakis(cyano-[4-fluoro-3-(trifluoromethyl)phenyl]azanide);bis(hydroxy(dipyridin-2-yl)methanolate);methanol;bis(methoxy(dipyridin-2-yl)methanolate);tetrakis(nickel(2+))

C82H68F16N16Ni4O12 — CID 139168090

IUPACtetrakis(cyano-[4-fluoro-3-(trifluoromethyl)phenyl]azanide);bis(hydroxy(dipyridin-2-yl)methanolate);methanol;bis(methoxy(dipyridin-2-yl)methanolate);tetrakis(nickel(2+))
SMILESCO.CO.CO.CO.COC([O-])(c1ccccn1)c1ccccn1.COC([O-])(c1ccccn1)c1ccccn1.N#C[N-]c1ccc(F)c(C(F)(F)F)c1.N#C[N-]c1ccc(F)c(C(F)(F)F)c1.N#C[N-]c1ccc(F)c(C(F)(F)F)c1.N#C[N-]c1ccc(F)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/2C12H11N2O2.2C11H9N2O2.4C8H3F4N2.4CH4O.4Ni/c2*1-16-12(15,10-6-2-4-8-13-10)11-7-3-5-9-14-11;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;4*1-2;;;;/h2*2-9H,1H3;2*1-8,14H;4*1-3H;4*2H,1H3;;;;/q8*-1;;;;;4*+2
InChIKeyYDPNINFNSONBAV-UHFFFAOYSA-N
MW2008.29 g/mol
LogP13.18
Rot. Bonds14

About tetrakis(cyano-[4-fluoro-3-(trifluoromethyl)phenyl]azanide);bis(hydroxy(dipyridin-2-yl)methanolate);methanol;bis(methoxy(dipyridin-2-yl)methanolate);tetrakis(nickel(2+))

tetrakis(cyano-[4-fluoro-3-(trifluoromethyl)phenyl]azanide);bis(hydroxy(dipyridin-2-yl)methanolate);methanol;bis(methoxy(dipyridin-2-yl)methanolate);tetrakis(nickel(2+)) (PubChem CID 139168090) has the molecular formula C82H68F16N16Ni4O12 and a molecular weight of 2008.29 g/mol. Its IUPAC name is tetrakis(cyano-[4-fluoro-3-(trifluoromethyl)phenyl]azanide);bis(hydroxy(dipyridin-2-yl)methanolate);methanol;bis(methoxy(dipyridin-2-yl)methanolate);tetrakis(nickel(2+)).

Molecular Properties

Compound Nametetrakis(cyano-[4-fluoro-3-(trifluoromethyl)phenyl]azanide);bis(hydroxy(dipyridin-2-yl)methanolate);methanol;bis(methoxy(dipyridin-2-yl)methanolate);tetrakis(nickel(2+))
PubChem CID139168090
Molecular FormulaC82H68F16N16Ni4O12
Molecular Weight2008.29 g/mol
Exact Mass2004.24
IUPAC Nametetrakis(cyano-[4-fluoro-3-(trifluoromethyl)phenyl]azanide);bis(hydroxy(dipyridin-2-yl)methanolate);methanol;bis(methoxy(dipyridin-2-yl)methanolate);tetrakis(nickel(2+))
SMILESCO.CO.CO.CO.COC([O-])(c1ccccn1)c1ccccn1.COC([O-])(c1ccccn1)c1ccccn1.N#C[N-]c1ccc(F)c(C(F)(F)F)c1.N#C[N-]c1ccc(F)c(C(F)(F)F)c1.N#C[N-]c1ccc(F)c(C(F)(F)F)c1.N#C[N-]c1ccc(F)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/2C12H11N2O2.2C11H9N2O2.4C8H3F4N2.4CH4O.4Ni/c2*1-16-12(15,10-6-2-4-8-13-10)11-7-3-5-9-14-11;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;4*1-2;;;;/h2*2-9H,1H3;2*1-8,14H;4*1-3H;4*2H,1H3;;;;/q8*-1;;;;;4*+2
InChIKeyYDPNINFNSONBAV-UHFFFAOYSA-N
XLogP13.18
TPSA486.76 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds14
Heavy Atoms130
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002008.29
LogP ≤ 513.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

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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Related Compounds

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
Hexacopper;bis(cyanoazanidyl(dipyridin-2-yl)methanolate);tetrakis(methoxy(dipyridin-2-yl)methanolate);tetraperchlorate;dihydrate
CID 139156316
ethanol;tris((S)-ethoxy-[6-[(S)-ethoxy-hydroxy-pyridin-2-ylmethyl]-2-pyridinyl]-pyridin-2-ylmethanolate);gadolinium(3+);nickel(2+);diperchlorate
CID 139164153
ethanol;tris((R)-ethoxy-[6-[(R)-ethoxy-hydroxy-pyridin-2-ylmethyl]-2-pyridinyl]-pyridin-2-ylmethanolate);gadolinium(3+);manganese(2+);diperchlorate
CID 139164155
Tetrakis(cadmium(2+));tetrakis(methoxy(dipyridin-2-yl)methanolate);tetracyanate
CID 139201766
Tetrakis(cadmium(2+));bis(hydroxy(dipyridin-2-yl)methanolate);bis(methoxy(dipyridin-2-yl)methanolate);diisocyanate;dinitrate
CID 139201767
Tetrakis(cadmium(2+));tetrakis(methoxy(dipyridin-2-yl)methanolate);tetraazide
CID 168354347
Tetrakis(cadmium(2+));bis(hydroxy(dipyridin-2-yl)methanolate);bis(methoxy(dipyridin-2-yl)methanolate);tetraazide
CID 168354348
Tetrakis(cadmium(2+));bis(hydroxy(dipyridin-2-yl)methanolate);bis(methoxy(dipyridin-2-yl)methanolate);diazide;dinitrate
CID 168354349

Frequently Asked Questions

What is the IUPAC name of tetrakis(cyano-[4-fluoro-3-(trifluoromethyl)phenyl]azanide);bis(hydroxy(dipyridin-2-yl)methanolate);methanol;bis(methoxy(dipyridin-2-yl)methanolate);tetrakis(nickel(2+))?
The IUPAC name of tetrakis(cyano-[4-fluoro-3-(trifluoromethyl)phenyl]azanide);bis(hydroxy(dipyridin-2-yl)methanolate);methanol;bis(methoxy(dipyridin-2-yl)methanolate);tetrakis(nickel(2+)) (CID 139168090) is tetrakis(cyano-[4-fluoro-3-(trifluoromethyl)phenyl]azanide);bis(hydroxy(dipyridin-2-yl)methanolate);methanol;bis(methoxy(dipyridin-2-yl)methanolate);tetrakis(nickel(2+)).
What is the SMILES notation for tetrakis(cyano-[4-fluoro-3-(trifluoromethyl)phenyl]azanide);bis(hydroxy(dipyridin-2-yl)methanolate);methanol;bis(methoxy(dipyridin-2-yl)methanolate);tetrakis(nickel(2+))?
The canonical SMILES for tetrakis(cyano-[4-fluoro-3-(trifluoromethyl)phenyl]azanide);bis(hydroxy(dipyridin-2-yl)methanolate);methanol;bis(methoxy(dipyridin-2-yl)methanolate);tetrakis(nickel(2+)) is CO.CO.CO.CO.COC([O-])(c1ccccn1)c1ccccn1.COC([O-])(c1ccccn1)c1ccccn1.N#C[N-]c1ccc(F)c(C(F)(F)F)c1.N#C[N-]c1ccc(F)c(C(F)(F)F)c1.N#C[N-]c1ccc(F)c(C(F)(F)F)c1.N#C[N-]c1ccc(F)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(cyano-[4-fluoro-3-(trifluoromethyl)phenyl]azanide);bis(hydroxy(dipyridin-2-yl)methanolate);methanol;bis(methoxy(dipyridin-2-yl)methanolate);tetrakis(nickel(2+))?
The InChIKey is YDPNINFNSONBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H11N2O2.2C11H9N2O2.4C8H3F4N2.4CH4O.4Ni/c2*1-16-12(15,10-6-2-4-8-13-10)11-7-3-5-9-14-11;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;4*1-2;;;;/h2*2-9H,1H3;2*1-8,14H;4*1-3H;4*2H,1H3;;;;/q8*-1;;;;;4*+2.
What are the key properties of tetrakis(cyano-[4-fluoro-3-(trifluoromethyl)phenyl]azanide);bis(hydroxy(dipyridin-2-yl)methanolate);methanol;bis(methoxy(dipyridin-2-yl)methanolate);tetrakis(nickel(2+))?
tetrakis(cyano-[4-fluoro-3-(trifluoromethyl)phenyl]azanide);bis(hydroxy(dipyridin-2-yl)methanolate);methanol;bis(methoxy(dipyridin-2-yl)methanolate);tetrakis(nickel(2+)) has a molecular weight of 2008.29 g/mol, XLogP of 13.18, 14 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(cyano-[4-fluoro-3-(trifluoromethyl)phenyl]azanide);bis(hydroxy(dipyridin-2-yl)methanolate);methanol;bis(methoxy(dipyridin-2-yl)methanolate);tetrakis(nickel(2+)) is sourced from PubChem (CID 139168090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).