nickel(2+);bis(2-propan-2-ylphenolate);tetrakis(pyridine)

C38H42N4NiO2 — CID 139170298

IUPACnickel(2+);bis(2-propan-2-ylphenolate);tetrakis(pyridine)
SMILESCC(C)c1ccccc1[O-].CC(C)c1ccccc1[O-].[Ni+2].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/2C9H12O.4C5H5N.Ni/c2*1-7(2)8-5-3-4-6-9(8)10;4*1-2-4-6-5-3-1;/h2*3-7,10H,1-2H3;4*1-5H;/q;;;;;;+2/p-2
InChIKeyKSPXAONCYONNEU-UHFFFAOYSA-L
MW645.47 g/mol
LogP8.09
Rot. Bonds2

About nickel(2+);bis(2-propan-2-ylphenolate);tetrakis(pyridine)

nickel(2+);bis(2-propan-2-ylphenolate);tetrakis(pyridine) (PubChem CID 139170298) has the molecular formula C38H42N4NiO2 and a molecular weight of 645.47 g/mol. Its IUPAC name is nickel(2+);bis(2-propan-2-ylphenolate);tetrakis(pyridine).

Molecular Properties

Compound Namenickel(2+);bis(2-propan-2-ylphenolate);tetrakis(pyridine)
PubChem CID139170298
Molecular FormulaC38H42N4NiO2
Molecular Weight645.47 g/mol
Exact Mass644.27
IUPAC Namenickel(2+);bis(2-propan-2-ylphenolate);tetrakis(pyridine)
SMILESCC(C)c1ccccc1[O-].CC(C)c1ccccc1[O-].[Ni+2].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/2C9H12O.4C5H5N.Ni/c2*1-7(2)8-5-3-4-6-9(8)10;4*1-2-4-6-5-3-1;/h2*3-7,10H,1-2H3;4*1-5H;/q;;;;;;+2/p-2
InChIKeyKSPXAONCYONNEU-UHFFFAOYSA-L
XLogP8.09
TPSA97.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.47
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of nickel(2+);bis(2-propan-2-ylphenolate);tetrakis(pyridine)?
The IUPAC name of nickel(2+);bis(2-propan-2-ylphenolate);tetrakis(pyridine) (CID 139170298) is nickel(2+);bis(2-propan-2-ylphenolate);tetrakis(pyridine).
What is the SMILES notation for nickel(2+);bis(2-propan-2-ylphenolate);tetrakis(pyridine)?
The canonical SMILES for nickel(2+);bis(2-propan-2-ylphenolate);tetrakis(pyridine) is CC(C)c1ccccc1[O-].CC(C)c1ccccc1[O-].[Ni+2].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.
What is the InChIKey of nickel(2+);bis(2-propan-2-ylphenolate);tetrakis(pyridine)?
The InChIKey is KSPXAONCYONNEU-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H12O.4C5H5N.Ni/c2*1-7(2)8-5-3-4-6-9(8)10;4*1-2-4-6-5-3-1;/h2*3-7,10H,1-2H3;4*1-5H;/q;;;;;;+2/p-2.
What are the key properties of nickel(2+);bis(2-propan-2-ylphenolate);tetrakis(pyridine)?
nickel(2+);bis(2-propan-2-ylphenolate);tetrakis(pyridine) has a molecular weight of 645.47 g/mol, XLogP of 8.09, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for nickel(2+);bis(2-propan-2-ylphenolate);tetrakis(pyridine) is sourced from PubChem (CID 139170298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).