3,6-ditert-butylbenzene-1,2-diol;N-(2-methyl-6-propan-2-ylphenyl)-1-pyridin-2-ylmethanimine;nickel

C30H40N2NiO2 — CID 58608803

IUPAC3,6-ditert-butylbenzene-1,2-diol;N-(2-methyl-6-propan-2-ylphenyl)-1-pyridin-2-ylmethanimine;nickel
SMILESCC(C)(C)c1ccc(C(C)(C)C)c(O)c1O.Cc1cccc(C(C)C)c1/N=C/c1ccccn1.[Ni]
InChIInChI=1S/C16H18N2.C14H22O2.Ni/c1-12(2)15-9-6-7-13(3)16(15)18-11-14-8-4-5-10-17-14;1-13(2,3)9-7-8-10(14(4,5)6)12(16)11(9)15;/h4-12H,1-3H3;7-8,15-16H,1-6H3;/b18-11+;;
InChIKeyNHNIXMBZTOWWNG-UMVVUDSKSA-N
MW519.36 g/mol
LogP7.95
Rot. Bonds3

About 3,6-ditert-butylbenzene-1,2-diol;N-(2-methyl-6-propan-2-ylphenyl)-1-pyridin-2-ylmethanimine;nickel

3,6-ditert-butylbenzene-1,2-diol;N-(2-methyl-6-propan-2-ylphenyl)-1-pyridin-2-ylmethanimine;nickel (PubChem CID 58608803) has the molecular formula C30H40N2NiO2 and a molecular weight of 519.36 g/mol. Its IUPAC name is 3,6-ditert-butylbenzene-1,2-diol;N-(2-methyl-6-propan-2-ylphenyl)-1-pyridin-2-ylmethanimine;nickel.

Molecular Properties

Compound Name3,6-ditert-butylbenzene-1,2-diol;N-(2-methyl-6-propan-2-ylphenyl)-1-pyridin-2-ylmethanimine;nickel
PubChem CID58608803
Molecular FormulaC30H40N2NiO2
Molecular Weight519.36 g/mol
Exact Mass518.24
IUPAC Name3,6-ditert-butylbenzene-1,2-diol;N-(2-methyl-6-propan-2-ylphenyl)-1-pyridin-2-ylmethanimine;nickel
SMILESCC(C)(C)c1ccc(C(C)(C)C)c(O)c1O.Cc1cccc(C(C)C)c1/N=C/c1ccccn1.[Ni]
InChIInChI=1S/C16H18N2.C14H22O2.Ni/c1-12(2)15-9-6-7-13(3)16(15)18-11-14-8-4-5-10-17-14;1-13(2,3)9-7-8-10(14(4,5)6)12(16)11(9)15;/h4-12H,1-3H3;7-8,15-16H,1-6H3;/b18-11+;;
InChIKeyNHNIXMBZTOWWNG-UMVVUDSKSA-N
XLogP7.95
TPSA65.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.36
LogP ≤ 57.95
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-methyl-6-propan-2-ylphenyl)-1-pyridin-2-ylmethanimine;nickel?
The IUPAC name of 3,6-ditert-butylbenzene-1,2-diol;N-(2-methyl-6-propan-2-ylphenyl)-1-pyridin-2-ylmethanimine;nickel (CID 58608803) is 3,6-ditert-butylbenzene-1,2-diol;N-(2-methyl-6-propan-2-ylphenyl)-1-pyridin-2-ylmethanimine;nickel.
What is the SMILES notation for 3,6-ditert-butylbenzene-1,2-diol;N-(2-methyl-6-propan-2-ylphenyl)-1-pyridin-2-ylmethanimine;nickel?
The canonical SMILES for 3,6-ditert-butylbenzene-1,2-diol;N-(2-methyl-6-propan-2-ylphenyl)-1-pyridin-2-ylmethanimine;nickel is CC(C)(C)c1ccc(C(C)(C)C)c(O)c1O.Cc1cccc(C(C)C)c1/N=C/c1ccccn1.[Ni].
What is the InChIKey of 3,6-ditert-butylbenzene-1,2-diol;N-(2-methyl-6-propan-2-ylphenyl)-1-pyridin-2-ylmethanimine;nickel?
The InChIKey is NHNIXMBZTOWWNG-UMVVUDSKSA-N. The full InChI is InChI=1S/C16H18N2.C14H22O2.Ni/c1-12(2)15-9-6-7-13(3)16(15)18-11-14-8-4-5-10-17-14;1-13(2,3)9-7-8-10(14(4,5)6)12(16)11(9)15;/h4-12H,1-3H3;7-8,15-16H,1-6H3;/b18-11+;;.
What are the key properties of 3,6-ditert-butylbenzene-1,2-diol;N-(2-methyl-6-propan-2-ylphenyl)-1-pyridin-2-ylmethanimine;nickel?
3,6-ditert-butylbenzene-1,2-diol;N-(2-methyl-6-propan-2-ylphenyl)-1-pyridin-2-ylmethanimine;nickel has a molecular weight of 519.36 g/mol, XLogP of 7.95, 3 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-methyl-6-propan-2-ylphenyl)-1-pyridin-2-ylmethanimine;nickel is sourced from PubChem (CID 58608803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).