bis(2-tert-butylphenolate);nickel(2+);tris(pyridine)

C35H41N3NiO2 — CID 139170300

IUPACbis(2-tert-butylphenolate);nickel(2+);tris(pyridine)
SMILESCC(C)(C)c1ccccc1[O-].CC(C)(C)c1ccccc1[O-].[Ni+2].c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/2C10H14O.3C5H5N.Ni/c2*1-10(2,3)8-6-4-5-7-9(8)11;3*1-2-4-6-5-3-1;/h2*4-7,11H,1-3H3;3*1-5H;/q;;;;;+2/p-2
InChIKeyHYNQNHKUTJVQHO-UHFFFAOYSA-L
MW594.43 g/mol
LogP7.36
Rot. Bonds

About bis(2-tert-butylphenolate);nickel(2+);tris(pyridine)

bis(2-tert-butylphenolate);nickel(2+);tris(pyridine) (PubChem CID 139170300) has the molecular formula C35H41N3NiO2 and a molecular weight of 594.43 g/mol. Its IUPAC name is bis(2-tert-butylphenolate);nickel(2+);tris(pyridine).

Molecular Properties

Compound Namebis(2-tert-butylphenolate);nickel(2+);tris(pyridine)
PubChem CID139170300
Molecular FormulaC35H41N3NiO2
Molecular Weight594.43 g/mol
Exact Mass593.26
IUPAC Namebis(2-tert-butylphenolate);nickel(2+);tris(pyridine)
SMILESCC(C)(C)c1ccccc1[O-].CC(C)(C)c1ccccc1[O-].[Ni+2].c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/2C10H14O.3C5H5N.Ni/c2*1-10(2,3)8-6-4-5-7-9(8)11;3*1-2-4-6-5-3-1;/h2*4-7,11H,1-3H3;3*1-5H;/q;;;;;+2/p-2
InChIKeyHYNQNHKUTJVQHO-UHFFFAOYSA-L
XLogP7.36
TPSA84.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.43
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of bis(2-tert-butylphenolate);nickel(2+);tris(pyridine)?
The IUPAC name of bis(2-tert-butylphenolate);nickel(2+);tris(pyridine) (CID 139170300) is bis(2-tert-butylphenolate);nickel(2+);tris(pyridine).
What is the SMILES notation for bis(2-tert-butylphenolate);nickel(2+);tris(pyridine)?
The canonical SMILES for bis(2-tert-butylphenolate);nickel(2+);tris(pyridine) is CC(C)(C)c1ccccc1[O-].CC(C)(C)c1ccccc1[O-].[Ni+2].c1ccncc1.c1ccncc1.c1ccncc1.
What is the InChIKey of bis(2-tert-butylphenolate);nickel(2+);tris(pyridine)?
The InChIKey is HYNQNHKUTJVQHO-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H14O.3C5H5N.Ni/c2*1-10(2,3)8-6-4-5-7-9(8)11;3*1-2-4-6-5-3-1;/h2*4-7,11H,1-3H3;3*1-5H;/q;;;;;+2/p-2.
What are the key properties of bis(2-tert-butylphenolate);nickel(2+);tris(pyridine)?
bis(2-tert-butylphenolate);nickel(2+);tris(pyridine) has a molecular weight of 594.43 g/mol, XLogP of 7.36, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-tert-butylphenolate);nickel(2+);tris(pyridine) is sourced from PubChem (CID 139170300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).