2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol;nickel(2+);diacetate

C40H58N2NiO6 — CID 16731467

IUPAC2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol;nickel(2+);diacetate
SMILESCC(=O)[O-].CC(=O)[O-].CC(C)(C)c1cc(CN(Cc2ccccn2)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.[Ni+2]
InChIInChI=1S/C36H52N2O2.2C2H4O2.Ni/c1-33(2,3)26-17-24(31(39)29(19-26)35(7,8)9)21-38(23-28-15-13-14-16-37-28)22-25-18-27(34(4,5)6)20-30(32(25)40)36(10,11)12;2*1-2(3)4;/h13-20,39-40H,21-23H2,1-12H3;2*1H3,(H,3,4);/q;;;+2/p-2
InChIKeyLNUOOCQRZHRGLS-UHFFFAOYSA-L
MW721.61 g/mol
LogP6.40
Rot. Bonds6

About 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol;nickel(2+);diacetate

2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol;nickel(2+);diacetate (PubChem CID 16731467) has the molecular formula C40H58N2NiO6 and a molecular weight of 721.61 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol;nickel(2+);diacetate.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol;nickel(2+);diacetate
PubChem CID16731467
Molecular FormulaC40H58N2NiO6
Molecular Weight721.61 g/mol
Exact Mass720.36
IUPAC Name2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol;nickel(2+);diacetate
SMILESCC(=O)[O-].CC(=O)[O-].CC(C)(C)c1cc(CN(Cc2ccccn2)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.[Ni+2]
InChIInChI=1S/C36H52N2O2.2C2H4O2.Ni/c1-33(2,3)26-17-24(31(39)29(19-26)35(7,8)9)21-38(23-28-15-13-14-16-37-28)22-25-18-27(34(4,5)6)20-30(32(25)40)36(10,11)12;2*1-2(3)4;/h13-20,39-40H,21-23H2,1-12H3;2*1H3,(H,3,4);/q;;;+2/p-2
InChIKeyLNUOOCQRZHRGLS-UHFFFAOYSA-L
XLogP6.40
TPSA136.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.61
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol;nickel(2+);diacetate?
The IUPAC name of 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol;nickel(2+);diacetate (CID 16731467) is 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol;nickel(2+);diacetate.
What is the SMILES notation for 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol;nickel(2+);diacetate?
The canonical SMILES for 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol;nickel(2+);diacetate is CC(=O)[O-].CC(=O)[O-].CC(C)(C)c1cc(CN(Cc2ccccn2)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.[Ni+2].
What is the InChIKey of 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol;nickel(2+);diacetate?
The InChIKey is LNUOOCQRZHRGLS-UHFFFAOYSA-L. The full InChI is InChI=1S/C36H52N2O2.2C2H4O2.Ni/c1-33(2,3)26-17-24(31(39)29(19-26)35(7,8)9)21-38(23-28-15-13-14-16-37-28)22-25-18-27(34(4,5)6)20-30(32(25)40)36(10,11)12;2*1-2(3)4;/h13-20,39-40H,21-23H2,1-12H3;2*1H3,(H,3,4);/q;;;+2/p-2.
What are the key properties of 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol;nickel(2+);diacetate?
2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol;nickel(2+);diacetate has a molecular weight of 721.61 g/mol, XLogP of 6.40, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol;nickel(2+);diacetate is sourced from PubChem (CID 16731467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).