ethanol;nickel(2+);bis(4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethoxy)-2,6-dipyridin-2-ylpyridine);dihexafluorophosphate;hydrate

C64H76F12N6NiO15P2 — CID 139149263

IUPACethanol;nickel(2+);bis(4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethoxy)-2,6-dipyridin-2-ylpyridine);dihexafluorophosphate;hydrate
SMILESCCO.CCO.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O.[Ni+2].c1ccc(-c2cc(OCc3ccc4c(c3)OCCOCCOCCOCCO4)cc(-c3ccccn3)n2)nc1.c1ccc(-c2cc(OCc3ccc4c(c3)OCCOCCOCCOCCO4)cc(-c3ccccn3)n2)nc1
InChIInChI=1S/2C30H31N3O6.2C2H6O.2F6P.Ni.H2O/c2*1-3-9-31-25(5-1)27-20-24(21-28(33-27)26-6-2-4-10-32-26)39-22-23-7-8-29-30(19-23)38-18-16-36-14-12-34-11-13-35-15-17-37-29;2*1-2-3;2*1-7(2,3,4,5)6;;/h2*1-10,19-21H,11-18,22H2;2*3H,2H2,1H3;;;;1H2/q;;;;2*-1;+2;
InChIKeyMMYTWNVEPYXIPT-UHFFFAOYSA-N
MW1517.96 g/mol
LogP15.15
Rot. Bonds10

About ethanol;nickel(2+);bis(4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethoxy)-2,6-dipyridin-2-ylpyridine);dihexafluorophosphate;hydrate

ethanol;nickel(2+);bis(4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethoxy)-2,6-dipyridin-2-ylpyridine);dihexafluorophosphate;hydrate (PubChem CID 139149263) has the molecular formula C64H76F12N6NiO15P2 and a molecular weight of 1517.96 g/mol. Its IUPAC name is ethanol;nickel(2+);bis(4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethoxy)-2,6-dipyridin-2-ylpyridine);dihexafluorophosphate;hydrate.

Molecular Properties

Compound Nameethanol;nickel(2+);bis(4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethoxy)-2,6-dipyridin-2-ylpyridine);dihexafluorophosphate;hydrate
PubChem CID139149263
Molecular FormulaC64H76F12N6NiO15P2
Molecular Weight1517.96 g/mol
Exact Mass1516.40
IUPAC Nameethanol;nickel(2+);bis(4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethoxy)-2,6-dipyridin-2-ylpyridine);dihexafluorophosphate;hydrate
SMILESCCO.CCO.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O.[Ni+2].c1ccc(-c2cc(OCc3ccc4c(c3)OCCOCCOCCOCCO4)cc(-c3ccccn3)n2)nc1.c1ccc(-c2cc(OCc3ccc4c(c3)OCCOCCOCCOCCO4)cc(-c3ccccn3)n2)nc1
InChIInChI=1S/2C30H31N3O6.2C2H6O.2F6P.Ni.H2O/c2*1-3-9-31-25(5-1)27-20-24(21-28(33-27)26-6-2-4-10-32-26)39-22-23-7-8-29-30(19-23)38-18-16-36-14-12-34-11-13-35-15-17-37-29;2*1-2-3;2*1-7(2,3,4,5)6;;/h2*1-10,19-21H,11-18,22H2;2*3H,2H2,1H3;;;;1H2/q;;;;2*-1;+2;
InChIKeyMMYTWNVEPYXIPT-UHFFFAOYSA-N
XLogP15.15
TPSA260.06 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds10
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001517.96
LogP ≤ 515.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze ethanol;nickel(2+);bis(4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethoxy)-2,6-dipyridin-2-ylpyridine);dihexafluorophosphate;hydrate with MolForge

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Related Compounds

Bis[4'-(4'''-benzo-15-crown-5)-methyloxy-2,2':6',2''-terpyridine]cadmium(II) bis(hexafluoridophosphate) trihydrate
CID 139077580
Bis(4'-(4'''-benzo-15-crown-5)-methyloxy-2,2':6',2''-terpyridine)cobalt(ii) bis(hexafluorophosphate) trihydrate
CID 139149264
Bis(4'-(4'''-benzo-15-crown-5)-methyloxy-2,2':6',2''-terpyridine) copper(ii) bis(hexafluorophosphate)
CID 139149265
Bis(4'-(4'''-benzo-15-crown-5)-methyloxy-2,2':6',2''-terpyridine)zinc(ii) bis(hexafluorophosphate) trihydrate
CID 139149266
Bis(4'-(4'''-benzo-15-crown-5)-methyloxy-2,2':6',2''-terpyridine) cobalt(ii) bis(thiocyanate)
CID 139149267
(4'-(4'''-Benzo-15-crown-5-sodium thiocyanate)-methyloxy-2,2':6',2''-terpyridine)
CID 139149268
((4'-(4'''-Benzo-15-crown-5-sodium thiocyanate)-methyloxy-2,2':6',2''-terpyridine) (4'-(4'''-benzo-15-crown-5-sodium dithiocyanate)-methyloxy-2,2':6',2''-terpyridine)) copper(ii) thiocyanate acetonitrile
CID 139149269
Acetonitrile;iron(2+);bis(4-(naphthalen-2-ylmethoxy)-2,6-dipyridin-2-ylpyridine);dihexafluorophosphate
CID 139152439
Acetonitrile;bis(4-(naphthalen-2-ylmethoxy)-2,6-dipyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate
CID 139152441
bis[5,5"-bis-(4-methoxy-2,6-dimethylphenyl)-[2,2':6,2"]terpyridine]iron(II) hexafluorophosphate hexa-acetonitrile solvate
CID 139160959
bis[5,5"-bis-(4-methoxy-2,6-dimethylphenyl)-[2,2':6,2"]terpyridine]cobalt(II) hexafluorophosphate hexa-acetonitrile solvate
CID 139160960
bis[5,5"-bis-(4-methoxy-2,6-dimethylphenyl)-[2,2':6,2"]terpyridine]ruthenium(II) hexafluorophosphate hexa-acetonitrile solvate
CID 139160961

Frequently Asked Questions

What is the IUPAC name of ethanol;nickel(2+);bis(4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethoxy)-2,6-dipyridin-2-ylpyridine);dihexafluorophosphate;hydrate?
The IUPAC name of ethanol;nickel(2+);bis(4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethoxy)-2,6-dipyridin-2-ylpyridine);dihexafluorophosphate;hydrate (CID 139149263) is ethanol;nickel(2+);bis(4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethoxy)-2,6-dipyridin-2-ylpyridine);dihexafluorophosphate;hydrate.
What is the SMILES notation for ethanol;nickel(2+);bis(4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethoxy)-2,6-dipyridin-2-ylpyridine);dihexafluorophosphate;hydrate?
The canonical SMILES for ethanol;nickel(2+);bis(4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethoxy)-2,6-dipyridin-2-ylpyridine);dihexafluorophosphate;hydrate is CCO.CCO.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O.[Ni+2].c1ccc(-c2cc(OCc3ccc4c(c3)OCCOCCOCCOCCO4)cc(-c3ccccn3)n2)nc1.c1ccc(-c2cc(OCc3ccc4c(c3)OCCOCCOCCOCCO4)cc(-c3ccccn3)n2)nc1.
What is the InChIKey of ethanol;nickel(2+);bis(4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethoxy)-2,6-dipyridin-2-ylpyridine);dihexafluorophosphate;hydrate?
The InChIKey is MMYTWNVEPYXIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H31N3O6.2C2H6O.2F6P.Ni.H2O/c2*1-3-9-31-25(5-1)27-20-24(21-28(33-27)26-6-2-4-10-32-26)39-22-23-7-8-29-30(19-23)38-18-16-36-14-12-34-11-13-35-15-17-37-29;2*1-2-3;2*1-7(2,3,4,5)6;;/h2*1-10,19-21H,11-18,22H2;2*3H,2H2,1H3;;;;1H2/q;;;;2*-1;+2;.
What are the key properties of ethanol;nickel(2+);bis(4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethoxy)-2,6-dipyridin-2-ylpyridine);dihexafluorophosphate;hydrate?
ethanol;nickel(2+);bis(4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethoxy)-2,6-dipyridin-2-ylpyridine);dihexafluorophosphate;hydrate has a molecular weight of 1517.96 g/mol, XLogP of 15.15, 10 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;nickel(2+);bis(4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethoxy)-2,6-dipyridin-2-ylpyridine);dihexafluorophosphate;hydrate is sourced from PubChem (CID 139149263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).