ethanol;nickel(2+);tetrakis(N-pyridin-3-ylpyridin-2-amine);diperchlorate

C44H48Cl2N12NiO10 — CID 139074435

IUPACethanol;nickel(2+);tetrakis(N-pyridin-3-ylpyridin-2-amine);diperchlorate
SMILESCCO.CCO.[Ni+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(Nc2cccnc2)nc1.c1ccc(Nc2cccnc2)nc1.c1ccc(Nc2cccnc2)nc1.c1ccc(Nc2cccnc2)nc1
InChIInChI=1S/4C10H9N3.2C2H6O.2ClHO4.Ni/c4*1-2-7-12-10(5-1)13-9-4-3-6-11-8-9;2*1-2-3;2*2-1(3,4)5;/h4*1-8H,(H,12,13);2*3H,2H2,1H3;2*(H,2,3,4,5);/q;;;;;;;;+2/p-2
InChIKeyYERKWSOTWFYSQN-UHFFFAOYSA-L
MW1034.54 g/mol
LogP-0.64
Rot. Bonds8

About ethanol;nickel(2+);tetrakis(N-pyridin-3-ylpyridin-2-amine);diperchlorate

ethanol;nickel(2+);tetrakis(N-pyridin-3-ylpyridin-2-amine);diperchlorate (PubChem CID 139074435) has the molecular formula C44H48Cl2N12NiO10 and a molecular weight of 1034.54 g/mol. Its IUPAC name is ethanol;nickel(2+);tetrakis(N-pyridin-3-ylpyridin-2-amine);diperchlorate.

Molecular Properties

Compound Nameethanol;nickel(2+);tetrakis(N-pyridin-3-ylpyridin-2-amine);diperchlorate
PubChem CID139074435
Molecular FormulaC44H48Cl2N12NiO10
Molecular Weight1034.54 g/mol
Exact Mass1032.23
IUPAC Nameethanol;nickel(2+);tetrakis(N-pyridin-3-ylpyridin-2-amine);diperchlorate
SMILESCCO.CCO.[Ni+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(Nc2cccnc2)nc1.c1ccc(Nc2cccnc2)nc1.c1ccc(Nc2cccnc2)nc1.c1ccc(Nc2cccnc2)nc1
InChIInChI=1S/4C10H9N3.2C2H6O.2ClHO4.Ni/c4*1-2-7-12-10(5-1)13-9-4-3-6-11-8-9;2*1-2-3;2*2-1(3,4)5;/h4*1-8H,(H,12,13);2*3H,2H2,1H3;2*(H,2,3,4,5);/q;;;;;;;;+2/p-2
InChIKeyYERKWSOTWFYSQN-UHFFFAOYSA-L
XLogP-0.64
TPSA376.18 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001034.54
LogP ≤ 5-0.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

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Frequently Asked Questions

What is the IUPAC name of ethanol;nickel(2+);tetrakis(N-pyridin-3-ylpyridin-2-amine);diperchlorate?
The IUPAC name of ethanol;nickel(2+);tetrakis(N-pyridin-3-ylpyridin-2-amine);diperchlorate (CID 139074435) is ethanol;nickel(2+);tetrakis(N-pyridin-3-ylpyridin-2-amine);diperchlorate.
What is the SMILES notation for ethanol;nickel(2+);tetrakis(N-pyridin-3-ylpyridin-2-amine);diperchlorate?
The canonical SMILES for ethanol;nickel(2+);tetrakis(N-pyridin-3-ylpyridin-2-amine);diperchlorate is CCO.CCO.[Ni+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(Nc2cccnc2)nc1.c1ccc(Nc2cccnc2)nc1.c1ccc(Nc2cccnc2)nc1.c1ccc(Nc2cccnc2)nc1.
What is the InChIKey of ethanol;nickel(2+);tetrakis(N-pyridin-3-ylpyridin-2-amine);diperchlorate?
The InChIKey is YERKWSOTWFYSQN-UHFFFAOYSA-L. The full InChI is InChI=1S/4C10H9N3.2C2H6O.2ClHO4.Ni/c4*1-2-7-12-10(5-1)13-9-4-3-6-11-8-9;2*1-2-3;2*2-1(3,4)5;/h4*1-8H,(H,12,13);2*3H,2H2,1H3;2*(H,2,3,4,5);/q;;;;;;;;+2/p-2.
What are the key properties of ethanol;nickel(2+);tetrakis(N-pyridin-3-ylpyridin-2-amine);diperchlorate?
ethanol;nickel(2+);tetrakis(N-pyridin-3-ylpyridin-2-amine);diperchlorate has a molecular weight of 1034.54 g/mol, XLogP of -0.64, 8 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;nickel(2+);tetrakis(N-pyridin-3-ylpyridin-2-amine);diperchlorate is sourced from PubChem (CID 139074435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).