tetrakis((4-ethyl-2-pyridinyl)-[6-[(4-ethyl-2-pyridinyl)azanidyl]-2-pyridinyl]azanide);tetrakis(nickel(2+));nickel(3+);tetrakis(propan-2-one);trihexafluorophosphate

C88H100F18N20Ni5O4P3 — CID 139131289

IUPACtetrakis((4-ethyl-2-pyridinyl)-[6-[(4-ethyl-2-pyridinyl)azanidyl]-2-pyridinyl]azanide);tetrakis(nickel(2+));nickel(3+);tetrakis(propan-2-one);trihexafluorophosphate
SMILESCC(C)=O.CC(C)=O.CC(C)=O.CC(C)=O.CCc1ccnc([N-]c2cccc([N-]c3cc(CC)ccn3)n2)c1.CCc1ccnc([N-]c2cccc([N-]c3cc(CC)ccn3)n2)c1.CCc1ccnc([N-]c2cccc([N-]c3cc(CC)ccn3)n2)c1.CCc1ccnc([N-]c2cccc([N-]c3cc(CC)ccn3)n2)c1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Ni+2].[Ni+2].[Ni+2].[Ni+2].[Ni+3]
InChIInChI=1S/4C19H19N5.4C3H6O.3F6P.5Ni/c4*1-3-14-8-10-20-18(12-14)23-16-6-5-7-17(22-16)24-19-13-15(4-2)9-11-21-19;4*1-3(2)4;3*1-7(2,3,4,5)6;;;;;/h4*5-13H,3-4H2,1-2H3;4*1-2H3;;;;;;;;/q4*-2;;;;;3*-1;4*+2;+3
InChIKeyCPGUDGXOIRGZAN-UHFFFAOYSA-N
MW2230.25 g/mol
LogP35.20
Rot. Bonds24

About tetrakis((4-ethyl-2-pyridinyl)-[6-[(4-ethyl-2-pyridinyl)azanidyl]-2-pyridinyl]azanide);tetrakis(nickel(2+));nickel(3+);tetrakis(propan-2-one);trihexafluorophosphate

tetrakis((4-ethyl-2-pyridinyl)-[6-[(4-ethyl-2-pyridinyl)azanidyl]-2-pyridinyl]azanide);tetrakis(nickel(2+));nickel(3+);tetrakis(propan-2-one);trihexafluorophosphate (PubChem CID 139131289) has the molecular formula C88H100F18N20Ni5O4P3 and a molecular weight of 2230.25 g/mol. Its IUPAC name is tetrakis((4-ethyl-2-pyridinyl)-[6-[(4-ethyl-2-pyridinyl)azanidyl]-2-pyridinyl]azanide);tetrakis(nickel(2+));nickel(3+);tetrakis(propan-2-one);trihexafluorophosphate.

Molecular Properties

Compound Nametetrakis((4-ethyl-2-pyridinyl)-[6-[(4-ethyl-2-pyridinyl)azanidyl]-2-pyridinyl]azanide);tetrakis(nickel(2+));nickel(3+);tetrakis(propan-2-one);trihexafluorophosphate
PubChem CID139131289
Molecular FormulaC88H100F18N20Ni5O4P3
Molecular Weight2230.25 g/mol
Exact Mass2225.39
IUPAC Nametetrakis((4-ethyl-2-pyridinyl)-[6-[(4-ethyl-2-pyridinyl)azanidyl]-2-pyridinyl]azanide);tetrakis(nickel(2+));nickel(3+);tetrakis(propan-2-one);trihexafluorophosphate
SMILESCC(C)=O.CC(C)=O.CC(C)=O.CC(C)=O.CCc1ccnc([N-]c2cccc([N-]c3cc(CC)ccn3)n2)c1.CCc1ccnc([N-]c2cccc([N-]c3cc(CC)ccn3)n2)c1.CCc1ccnc([N-]c2cccc([N-]c3cc(CC)ccn3)n2)c1.CCc1ccnc([N-]c2cccc([N-]c3cc(CC)ccn3)n2)c1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Ni+2].[Ni+2].[Ni+2].[Ni+2].[Ni+3]
InChIInChI=1S/4C19H19N5.4C3H6O.3F6P.5Ni/c4*1-3-14-8-10-20-18(12-14)23-16-6-5-7-17(22-16)24-19-13-15(4-2)9-11-21-19;4*1-3(2)4;3*1-7(2,3,4,5)6;;;;;/h4*5-13H,3-4H2,1-2H3;4*1-2H3;;;;;;;;/q4*-2;;;;;3*-1;4*+2;+3
InChIKeyCPGUDGXOIRGZAN-UHFFFAOYSA-N
XLogP35.20
TPSA335.76 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002230.25
LogP ≤ 535.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tetrakis((4-ethyl-2-pyridinyl)-[6-[(4-ethyl-2-pyridinyl)azanidyl]-2-pyridinyl]azanide);tetrakis(nickel(2+));nickel(3+);tetrakis(propan-2-one);trihexafluorophosphate?
The IUPAC name of tetrakis((4-ethyl-2-pyridinyl)-[6-[(4-ethyl-2-pyridinyl)azanidyl]-2-pyridinyl]azanide);tetrakis(nickel(2+));nickel(3+);tetrakis(propan-2-one);trihexafluorophosphate (CID 139131289) is tetrakis((4-ethyl-2-pyridinyl)-[6-[(4-ethyl-2-pyridinyl)azanidyl]-2-pyridinyl]azanide);tetrakis(nickel(2+));nickel(3+);tetrakis(propan-2-one);trihexafluorophosphate.
What is the SMILES notation for tetrakis((4-ethyl-2-pyridinyl)-[6-[(4-ethyl-2-pyridinyl)azanidyl]-2-pyridinyl]azanide);tetrakis(nickel(2+));nickel(3+);tetrakis(propan-2-one);trihexafluorophosphate?
The canonical SMILES for tetrakis((4-ethyl-2-pyridinyl)-[6-[(4-ethyl-2-pyridinyl)azanidyl]-2-pyridinyl]azanide);tetrakis(nickel(2+));nickel(3+);tetrakis(propan-2-one);trihexafluorophosphate is CC(C)=O.CC(C)=O.CC(C)=O.CC(C)=O.CCc1ccnc([N-]c2cccc([N-]c3cc(CC)ccn3)n2)c1.CCc1ccnc([N-]c2cccc([N-]c3cc(CC)ccn3)n2)c1.CCc1ccnc([N-]c2cccc([N-]c3cc(CC)ccn3)n2)c1.CCc1ccnc([N-]c2cccc([N-]c3cc(CC)ccn3)n2)c1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Ni+2].[Ni+2].[Ni+2].[Ni+2].[Ni+3].
What is the InChIKey of tetrakis((4-ethyl-2-pyridinyl)-[6-[(4-ethyl-2-pyridinyl)azanidyl]-2-pyridinyl]azanide);tetrakis(nickel(2+));nickel(3+);tetrakis(propan-2-one);trihexafluorophosphate?
The InChIKey is CPGUDGXOIRGZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/4C19H19N5.4C3H6O.3F6P.5Ni/c4*1-3-14-8-10-20-18(12-14)23-16-6-5-7-17(22-16)24-19-13-15(4-2)9-11-21-19;4*1-3(2)4;3*1-7(2,3,4,5)6;;;;;/h4*5-13H,3-4H2,1-2H3;4*1-2H3;;;;;;;;/q4*-2;;;;;3*-1;4*+2;+3.
What are the key properties of tetrakis((4-ethyl-2-pyridinyl)-[6-[(4-ethyl-2-pyridinyl)azanidyl]-2-pyridinyl]azanide);tetrakis(nickel(2+));nickel(3+);tetrakis(propan-2-one);trihexafluorophosphate?
tetrakis((4-ethyl-2-pyridinyl)-[6-[(4-ethyl-2-pyridinyl)azanidyl]-2-pyridinyl]azanide);tetrakis(nickel(2+));nickel(3+);tetrakis(propan-2-one);trihexafluorophosphate has a molecular weight of 2230.25 g/mol, XLogP of 35.20, 24 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis((4-ethyl-2-pyridinyl)-[6-[(4-ethyl-2-pyridinyl)azanidyl]-2-pyridinyl]azanide);tetrakis(nickel(2+));nickel(3+);tetrakis(propan-2-one);trihexafluorophosphate is sourced from PubChem (CID 139131289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).