3,6-ditert-butylbenzene-1,2-diol;N-(2,5-ditert-butylphenyl)-1-pyridin-2-ylethanimine;nickel

C35H50N2NiO2 — CID 58608813

IUPAC3,6-ditert-butylbenzene-1,2-diol;N-(2,5-ditert-butylphenyl)-1-pyridin-2-ylethanimine;nickel
SMILESC/C(=N\c1cc(C(C)(C)C)ccc1C(C)(C)C)c1ccccn1.CC(C)(C)c1ccc(C(C)(C)C)c(O)c1O.[Ni]
InChIInChI=1S/C21H28N2.C14H22O2.Ni/c1-15(18-10-8-9-13-22-18)23-19-14-16(20(2,3)4)11-12-17(19)21(5,6)7;1-13(2,3)9-7-8-10(14(4,5)6)12(16)11(9)15;/h8-14H,1-7H3;7-8,15-16H,1-6H3;/b23-15+;;
InChIKeyNQMVUFQRMIMDEY-RKIARVFCSA-N
MW589.49 g/mol
LogP9.51
Rot. Bonds2

About 3,6-ditert-butylbenzene-1,2-diol;N-(2,5-ditert-butylphenyl)-1-pyridin-2-ylethanimine;nickel

3,6-ditert-butylbenzene-1,2-diol;N-(2,5-ditert-butylphenyl)-1-pyridin-2-ylethanimine;nickel (PubChem CID 58608813) has the molecular formula C35H50N2NiO2 and a molecular weight of 589.49 g/mol. Its IUPAC name is 3,6-ditert-butylbenzene-1,2-diol;N-(2,5-ditert-butylphenyl)-1-pyridin-2-ylethanimine;nickel.

Molecular Properties

Compound Name3,6-ditert-butylbenzene-1,2-diol;N-(2,5-ditert-butylphenyl)-1-pyridin-2-ylethanimine;nickel
PubChem CID58608813
Molecular FormulaC35H50N2NiO2
Molecular Weight589.49 g/mol
Exact Mass588.32
IUPAC Name3,6-ditert-butylbenzene-1,2-diol;N-(2,5-ditert-butylphenyl)-1-pyridin-2-ylethanimine;nickel
SMILESC/C(=N\c1cc(C(C)(C)C)ccc1C(C)(C)C)c1ccccn1.CC(C)(C)c1ccc(C(C)(C)C)c(O)c1O.[Ni]
InChIInChI=1S/C21H28N2.C14H22O2.Ni/c1-15(18-10-8-9-13-22-18)23-19-14-16(20(2,3)4)11-12-17(19)21(5,6)7;1-13(2,3)9-7-8-10(14(4,5)6)12(16)11(9)15;/h8-14H,1-7H3;7-8,15-16H,1-6H3;/b23-15+;;
InChIKeyNQMVUFQRMIMDEY-RKIARVFCSA-N
XLogP9.51
TPSA65.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.49
LogP ≤ 59.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butylbenzene-1,2-diol;N-(2,5-ditert-butylphenyl)-1-pyridin-2-ylethanimine;nickel?
The IUPAC name of 3,6-ditert-butylbenzene-1,2-diol;N-(2,5-ditert-butylphenyl)-1-pyridin-2-ylethanimine;nickel (CID 58608813) is 3,6-ditert-butylbenzene-1,2-diol;N-(2,5-ditert-butylphenyl)-1-pyridin-2-ylethanimine;nickel.
What is the SMILES notation for 3,6-ditert-butylbenzene-1,2-diol;N-(2,5-ditert-butylphenyl)-1-pyridin-2-ylethanimine;nickel?
The canonical SMILES for 3,6-ditert-butylbenzene-1,2-diol;N-(2,5-ditert-butylphenyl)-1-pyridin-2-ylethanimine;nickel is C/C(=N\c1cc(C(C)(C)C)ccc1C(C)(C)C)c1ccccn1.CC(C)(C)c1ccc(C(C)(C)C)c(O)c1O.[Ni].
What is the InChIKey of 3,6-ditert-butylbenzene-1,2-diol;N-(2,5-ditert-butylphenyl)-1-pyridin-2-ylethanimine;nickel?
The InChIKey is NQMVUFQRMIMDEY-RKIARVFCSA-N. The full InChI is InChI=1S/C21H28N2.C14H22O2.Ni/c1-15(18-10-8-9-13-22-18)23-19-14-16(20(2,3)4)11-12-17(19)21(5,6)7;1-13(2,3)9-7-8-10(14(4,5)6)12(16)11(9)15;/h8-14H,1-7H3;7-8,15-16H,1-6H3;/b23-15+;;.
What are the key properties of 3,6-ditert-butylbenzene-1,2-diol;N-(2,5-ditert-butylphenyl)-1-pyridin-2-ylethanimine;nickel?
3,6-ditert-butylbenzene-1,2-diol;N-(2,5-ditert-butylphenyl)-1-pyridin-2-ylethanimine;nickel has a molecular weight of 589.49 g/mol, XLogP of 9.51, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butylbenzene-1,2-diol;N-(2,5-ditert-butylphenyl)-1-pyridin-2-ylethanimine;nickel is sourced from PubChem (CID 58608813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).