bis(2,6-ditert-butylphenolate);nickel(2+);bis(pyridine)

C38H52N2NiO2 — CID 139170302

IUPACbis(2,6-ditert-butylphenolate);nickel(2+);bis(pyridine)
SMILESCC(C)(C)c1cccc(C(C)(C)C)c1[O-].CC(C)(C)c1cccc(C(C)(C)C)c1[O-].[Ni+2].c1ccncc1.c1ccncc1
InChIInChI=1S/2C14H22O.2C5H5N.Ni/c2*1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6;2*1-2-4-6-5-3-1;/h2*7-9,15H,1-6H3;2*1-5H;/q;;;;+2/p-2
InChIKeyMBEDAKNOLVTEFG-UHFFFAOYSA-L
MW627.54 g/mol
LogP8.87
Rot. Bonds

About bis(2,6-ditert-butylphenolate);nickel(2+);bis(pyridine)

bis(2,6-ditert-butylphenolate);nickel(2+);bis(pyridine) (PubChem CID 139170302) has the molecular formula C38H52N2NiO2 and a molecular weight of 627.54 g/mol. Its IUPAC name is bis(2,6-ditert-butylphenolate);nickel(2+);bis(pyridine).

Molecular Properties

Compound Namebis(2,6-ditert-butylphenolate);nickel(2+);bis(pyridine)
PubChem CID139170302
Molecular FormulaC38H52N2NiO2
Molecular Weight627.54 g/mol
Exact Mass626.34
IUPAC Namebis(2,6-ditert-butylphenolate);nickel(2+);bis(pyridine)
SMILESCC(C)(C)c1cccc(C(C)(C)C)c1[O-].CC(C)(C)c1cccc(C(C)(C)C)c1[O-].[Ni+2].c1ccncc1.c1ccncc1
InChIInChI=1S/2C14H22O.2C5H5N.Ni/c2*1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6;2*1-2-4-6-5-3-1;/h2*7-9,15H,1-6H3;2*1-5H;/q;;;;+2/p-2
InChIKeyMBEDAKNOLVTEFG-UHFFFAOYSA-L
XLogP8.87
TPSA71.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.54
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,6-Di-tert-butyl-4-(2-(3-pyridinyl)ethenyl)phenol
CID 6439912
3-(2-Phenyl-6-pyridin-4-yl-4-pyridinyl)phenol
CID 46887284
2,6-Diisopropyl-4-(2-pyridin-3-yl-vinyl)-phenol
CID 14416585
2,6-diethyl-4-[(E)-2-pyridin-3-ylethenyl]phenol
CID 14771898
3-(3,5-Dimethyl-4-hydroxybenzylidene)anabaseine
CID 135869163
4-[6-(4-Hydroxyphenyl)-4-pyridin-3-yl-2-pyridinyl]phenol
CID 137091044
4-[1-(4-Hydroxyphenyl)-2-methyl-3-pyridin-3-ylprop-1-enyl]phenol
CID 166625710
4-[1-(4-Hydroxyphenyl)-2-pyridin-3-ylprop-1-enyl]phenol
CID 166628679
4-[1-(4-Hydroxyphenyl)-2-(pyridin-3-ylmethyl)but-1-enyl]phenol
CID 166629948
4-[1-(4-Hydroxyphenyl)-2-methyl-4-pyridin-3-ylbut-1-enyl]phenol
CID 166634744
4-[2-Ethyl-1-(4-hydroxyphenyl)-4-pyridin-3-ylbut-1-enyl]phenol
CID 166635135
4-(2-Phenyl-6-pyridin-4-yl-4-pyridinyl)phenol
CID 136086715

Frequently Asked Questions

What is the IUPAC name of bis(2,6-ditert-butylphenolate);nickel(2+);bis(pyridine)?
The IUPAC name of bis(2,6-ditert-butylphenolate);nickel(2+);bis(pyridine) (CID 139170302) is bis(2,6-ditert-butylphenolate);nickel(2+);bis(pyridine).
What is the SMILES notation for bis(2,6-ditert-butylphenolate);nickel(2+);bis(pyridine)?
The canonical SMILES for bis(2,6-ditert-butylphenolate);nickel(2+);bis(pyridine) is CC(C)(C)c1cccc(C(C)(C)C)c1[O-].CC(C)(C)c1cccc(C(C)(C)C)c1[O-].[Ni+2].c1ccncc1.c1ccncc1.
What is the InChIKey of bis(2,6-ditert-butylphenolate);nickel(2+);bis(pyridine)?
The InChIKey is MBEDAKNOLVTEFG-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H22O.2C5H5N.Ni/c2*1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6;2*1-2-4-6-5-3-1;/h2*7-9,15H,1-6H3;2*1-5H;/q;;;;+2/p-2.
What are the key properties of bis(2,6-ditert-butylphenolate);nickel(2+);bis(pyridine)?
bis(2,6-ditert-butylphenolate);nickel(2+);bis(pyridine) has a molecular weight of 627.54 g/mol, XLogP of 8.87, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,6-ditert-butylphenolate);nickel(2+);bis(pyridine) is sourced from PubChem (CID 139170302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).