bis(2,6-ditert-butyl-4-(2-carboxyphenoxy)carbonylphenolate);nickel(2+)

C44H50NiO10 — CID 88825161

IUPACbis(2,6-ditert-butyl-4-(2-carboxyphenoxy)carbonylphenolate);nickel(2+)
SMILESCC(C)(C)c1cc(C(=O)Oc2ccccc2C(=O)O)cc(C(C)(C)C)c1[O-].CC(C)(C)c1cc(C(=O)Oc2ccccc2C(=O)O)cc(C(C)(C)C)c1[O-].[Ni+2]
InChIInChI=1S/2C22H26O5.Ni/c2*1-21(2,3)15-11-13(12-16(18(15)23)22(4,5)6)20(26)27-17-10-8-7-9-14(17)19(24)25;/h2*7-12,23H,1-6H3,(H,24,25);/q;;+2/p-2
InChIKeyXSMOAERZZGCCRF-UHFFFAOYSA-L
MW797.57 g/mol
LogP8.54
Rot. Bonds6

About bis(2,6-ditert-butyl-4-(2-carboxyphenoxy)carbonylphenolate);nickel(2+)

bis(2,6-ditert-butyl-4-(2-carboxyphenoxy)carbonylphenolate);nickel(2+) (PubChem CID 88825161) has the molecular formula C44H50NiO10 and a molecular weight of 797.57 g/mol. Its IUPAC name is bis(2,6-ditert-butyl-4-(2-carboxyphenoxy)carbonylphenolate);nickel(2+).

Molecular Properties

Compound Namebis(2,6-ditert-butyl-4-(2-carboxyphenoxy)carbonylphenolate);nickel(2+)
PubChem CID88825161
Molecular FormulaC44H50NiO10
Molecular Weight797.57 g/mol
Exact Mass796.28
IUPAC Namebis(2,6-ditert-butyl-4-(2-carboxyphenoxy)carbonylphenolate);nickel(2+)
SMILESCC(C)(C)c1cc(C(=O)Oc2ccccc2C(=O)O)cc(C(C)(C)C)c1[O-].CC(C)(C)c1cc(C(=O)Oc2ccccc2C(=O)O)cc(C(C)(C)C)c1[O-].[Ni+2]
InChIInChI=1S/2C22H26O5.Ni/c2*1-21(2,3)15-11-13(12-16(18(15)23)22(4,5)6)20(26)27-17-10-8-7-9-14(17)19(24)25;/h2*7-12,23H,1-6H3,(H,24,25);/q;;+2/p-2
InChIKeyXSMOAERZZGCCRF-UHFFFAOYSA-L
XLogP8.54
TPSA173.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.57
LogP ≤ 58.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-acetyloxybenzoyl)oxybenzoyl]oxybenzoic acid
CID 67421543
(2-tert-butylphenyl) benzoate
CID 734595
potassium;2-acetyloxybenzoic acid;chloride
CID 161210106
2-acetyloxybenzoic acid;ethene
CID 67877309
2-(2-iodo-2-methylpropanoyl)oxybenzoic acid
CID 154609479
(2-benzoyloxy-4-tert-butyl-5-methylphenyl) benzoate
CID 172852999
2-(3-tert-butyl-4-hydroxybenzoyl)benzoic acid
CID 139838866
2-(3-propoxybenzoyl)oxybenzoic acid
CID 54854800
dipotassium;2-acetyloxybenzoate;2-acetyloxybenzoic acid;hydrogen carbonate
CID 21285853
2-(2-acetyloxybenzoyl)oxy-4-aminobenzoic acid
CID 22723938
(2-tert-butyl-4-ethylphenyl) benzoate
CID 146420995
carbonic acid;2-[(2-methylpropan-2-yl)oxy]benzoic acid
CID 137455638

Frequently Asked Questions

What is the IUPAC name of bis(2,6-ditert-butyl-4-(2-carboxyphenoxy)carbonylphenolate);nickel(2+)?
The IUPAC name of bis(2,6-ditert-butyl-4-(2-carboxyphenoxy)carbonylphenolate);nickel(2+) (CID 88825161) is bis(2,6-ditert-butyl-4-(2-carboxyphenoxy)carbonylphenolate);nickel(2+).
What is the SMILES notation for bis(2,6-ditert-butyl-4-(2-carboxyphenoxy)carbonylphenolate);nickel(2+)?
The canonical SMILES for bis(2,6-ditert-butyl-4-(2-carboxyphenoxy)carbonylphenolate);nickel(2+) is CC(C)(C)c1cc(C(=O)Oc2ccccc2C(=O)O)cc(C(C)(C)C)c1[O-].CC(C)(C)c1cc(C(=O)Oc2ccccc2C(=O)O)cc(C(C)(C)C)c1[O-].[Ni+2].
What is the InChIKey of bis(2,6-ditert-butyl-4-(2-carboxyphenoxy)carbonylphenolate);nickel(2+)?
The InChIKey is XSMOAERZZGCCRF-UHFFFAOYSA-L. The full InChI is InChI=1S/2C22H26O5.Ni/c2*1-21(2,3)15-11-13(12-16(18(15)23)22(4,5)6)20(26)27-17-10-8-7-9-14(17)19(24)25;/h2*7-12,23H,1-6H3,(H,24,25);/q;;+2/p-2.
What are the key properties of bis(2,6-ditert-butyl-4-(2-carboxyphenoxy)carbonylphenolate);nickel(2+)?
bis(2,6-ditert-butyl-4-(2-carboxyphenoxy)carbonylphenolate);nickel(2+) has a molecular weight of 797.57 g/mol, XLogP of 8.54, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,6-ditert-butyl-4-(2-carboxyphenoxy)carbonylphenolate);nickel(2+) is sourced from PubChem (CID 88825161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).