cobalt(2+);bis(2,4-ditert-butyl-6-(quinolin-8-yliminomethyl)phenolate)

C48H54CoN4O2 — CID 139163130

IUPACcobalt(2+);bis(2,4-ditert-butyl-6-(quinolin-8-yliminomethyl)phenolate)
SMILESCC(C)(C)c1cc(/C=N/c2cccc3cccnc23)c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc(C=Nc2cccc3cccnc23)c([O-])c(C(C)(C)C)c1.[Co+2]
InChIInChI=1S/2C24H28N2O.Co/c2*1-23(2,3)18-13-17(22(27)19(14-18)24(4,5)6)15-26-20-11-7-9-16-10-8-12-25-21(16)20;/h2*7-15,27H,1-6H3;/q;;+2/p-2/b26-15+;;
InChIKeyDGTKWYNQDODTQJ-JTRDKPPGSA-L
MW777.92 g/mol
LogP11.31
Rot. Bonds4

About cobalt(2+);bis(2,4-ditert-butyl-6-(quinolin-8-yliminomethyl)phenolate)

cobalt(2+);bis(2,4-ditert-butyl-6-(quinolin-8-yliminomethyl)phenolate) (PubChem CID 139163130) has the molecular formula C48H54CoN4O2 and a molecular weight of 777.92 g/mol. Its IUPAC name is cobalt(2+);bis(2,4-ditert-butyl-6-(quinolin-8-yliminomethyl)phenolate).

Molecular Properties

Compound Namecobalt(2+);bis(2,4-ditert-butyl-6-(quinolin-8-yliminomethyl)phenolate)
PubChem CID139163130
Molecular FormulaC48H54CoN4O2
Molecular Weight777.92 g/mol
Exact Mass777.36
IUPAC Namecobalt(2+);bis(2,4-ditert-butyl-6-(quinolin-8-yliminomethyl)phenolate)
SMILESCC(C)(C)c1cc(/C=N/c2cccc3cccnc23)c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc(C=Nc2cccc3cccnc23)c([O-])c(C(C)(C)C)c1.[Co+2]
InChIInChI=1S/2C24H28N2O.Co/c2*1-23(2,3)18-13-17(22(27)19(14-18)24(4,5)6)15-26-20-11-7-9-16-10-8-12-25-21(16)20;/h2*7-15,27H,1-6H3;/q;;+2/p-2/b26-15+;;
InChIKeyDGTKWYNQDODTQJ-JTRDKPPGSA-L
XLogP11.31
TPSA96.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.92
LogP ≤ 511.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cobalt(2+);bis(2,4-ditert-butyl-6-(quinolin-8-yliminomethyl)phenolate)?
The IUPAC name of cobalt(2+);bis(2,4-ditert-butyl-6-(quinolin-8-yliminomethyl)phenolate) (CID 139163130) is cobalt(2+);bis(2,4-ditert-butyl-6-(quinolin-8-yliminomethyl)phenolate).
What is the SMILES notation for cobalt(2+);bis(2,4-ditert-butyl-6-(quinolin-8-yliminomethyl)phenolate)?
The canonical SMILES for cobalt(2+);bis(2,4-ditert-butyl-6-(quinolin-8-yliminomethyl)phenolate) is CC(C)(C)c1cc(/C=N/c2cccc3cccnc23)c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc(C=Nc2cccc3cccnc23)c([O-])c(C(C)(C)C)c1.[Co+2].
What is the InChIKey of cobalt(2+);bis(2,4-ditert-butyl-6-(quinolin-8-yliminomethyl)phenolate)?
The InChIKey is DGTKWYNQDODTQJ-JTRDKPPGSA-L. The full InChI is InChI=1S/2C24H28N2O.Co/c2*1-23(2,3)18-13-17(22(27)19(14-18)24(4,5)6)15-26-20-11-7-9-16-10-8-12-25-21(16)20;/h2*7-15,27H,1-6H3;/q;;+2/p-2/b26-15+;;.
What are the key properties of cobalt(2+);bis(2,4-ditert-butyl-6-(quinolin-8-yliminomethyl)phenolate)?
cobalt(2+);bis(2,4-ditert-butyl-6-(quinolin-8-yliminomethyl)phenolate) has a molecular weight of 777.92 g/mol, XLogP of 11.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(2+);bis(2,4-ditert-butyl-6-(quinolin-8-yliminomethyl)phenolate) is sourced from PubChem (CID 139163130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).