zinc;[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]-quinolin-8-ylazanide;2,4-ditert-butyl-6-(quinolin-8-yliminomethyl)phenolate

C48H54N4O2Zn — CID 139131610

IUPACzinc;[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]-quinolin-8-ylazanide;2,4-ditert-butyl-6-(quinolin-8-yliminomethyl)phenolate
SMILESCC(C)(C)C1=C/C(=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.[Zn+2]
InChIInChI=1S/2C24H28N2O.Zn/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;/h7-15H,1-6H3,(H,26,27);7-15,27H,1-6H3;/q;;+2/p-2
InChIKeyAPQOXGZZVVWWAR-UHFFFAOYSA-L
MW784.38 g/mol
LogP12.30
Rot. Bonds4

About zinc;[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]-quinolin-8-ylazanide;2,4-ditert-butyl-6-(quinolin-8-yliminomethyl)phenolate

zinc;[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]-quinolin-8-ylazanide;2,4-ditert-butyl-6-(quinolin-8-yliminomethyl)phenolate (PubChem CID 139131610) has the molecular formula C48H54N4O2Zn and a molecular weight of 784.38 g/mol. Its IUPAC name is zinc;[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]-quinolin-8-ylazanide;2,4-ditert-butyl-6-(quinolin-8-yliminomethyl)phenolate.

Molecular Properties

Compound Namezinc;[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]-quinolin-8-ylazanide;2,4-ditert-butyl-6-(quinolin-8-yliminomethyl)phenolate
PubChem CID139131610
Molecular FormulaC48H54N4O2Zn
Molecular Weight784.38 g/mol
Exact Mass782.35
IUPAC Namezinc;[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]-quinolin-8-ylazanide;2,4-ditert-butyl-6-(quinolin-8-yliminomethyl)phenolate
SMILESCC(C)(C)C1=C/C(=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.[Zn+2]
InChIInChI=1S/2C24H28N2O.Zn/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;/h7-15H,1-6H3,(H,26,27);7-15,27H,1-6H3;/q;;+2/p-2
InChIKeyAPQOXGZZVVWWAR-UHFFFAOYSA-L
XLogP12.30
TPSA92.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.38
LogP ≤ 512.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze zinc;[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]-quinolin-8-ylazanide;2,4-ditert-butyl-6-(quinolin-8-yliminomethyl)phenolate with MolForge

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Related Compounds

zinc;2,6-ditert-butylphenolate;dichloromethane;(Z)-6,6,6-trifluoro-2,2-dimethyl-5-quinolin-8-yliminohex-3-en-3-olate
CID 139160116
4,7-Diphenyl-1,10-phenanthroline;europium;2,2,2-trifluoro-1-(2-hydroxy-3,5-dimethylphenyl)ethanone
CID 20606814
CID 159198567
CID 159198567
CID 161560024
CID 161560024
ZINC;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;quinoline
CID 139038761
Tetrakis(4-methylphenolate);bis(1,10-phenanthroline);bis(platinum(2+))
CID 139044461
{N'-[(2-Oxidonaphthalen-1-yl)methylidene]benzohydrazidato}(1,10-phenanthroline)copper(II) methanol monosolvate
CID 139082795
dizinc;bis(2,6-ditert-butylphenolate);bis(dichloromethane);bis((Z)-4-(2-phenylquinolin-8-yl)iminopent-2-en-2-olate)
CID 139107143
Dichloromethane;iron(3+);bis(2-(quinolin-8-yliminomethyl)phenolate);isoselenocyanate
CID 139120327
dizinc;bis(2,4-ditert-butyl-6-[[4-[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]azanidyl-3-pyridinyl]iminomethyl]phenolate);2,4-ditert-butyl-6-[[2,4,5-tris[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;bis(palladium(2+));tetrakis(propan-2-one)
CID 139127919
Copper;2,4-ditert-butyl-6-(pyridin-2-ylmethyliminomethyl)phenolate;pyrazino[2,3-f][1,10]phenanthroline;perchlorate
CID 139161216
Cobalt(2+);bis(2,4-ditert-butyl-6-(quinolin-8-yliminomethyl)phenolate)
CID 139163130

Frequently Asked Questions

What is the IUPAC name of zinc;[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]-quinolin-8-ylazanide;2,4-ditert-butyl-6-(quinolin-8-yliminomethyl)phenolate?
The IUPAC name of zinc;[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]-quinolin-8-ylazanide;2,4-ditert-butyl-6-(quinolin-8-yliminomethyl)phenolate (CID 139131610) is zinc;[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]-quinolin-8-ylazanide;2,4-ditert-butyl-6-(quinolin-8-yliminomethyl)phenolate.
What is the SMILES notation for zinc;[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]-quinolin-8-ylazanide;2,4-ditert-butyl-6-(quinolin-8-yliminomethyl)phenolate?
The canonical SMILES for zinc;[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]-quinolin-8-ylazanide;2,4-ditert-butyl-6-(quinolin-8-yliminomethyl)phenolate is CC(C)(C)C1=C/C(=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.[Zn+2].
What is the InChIKey of zinc;[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]-quinolin-8-ylazanide;2,4-ditert-butyl-6-(quinolin-8-yliminomethyl)phenolate?
The InChIKey is APQOXGZZVVWWAR-UHFFFAOYSA-L. The full InChI is InChI=1S/2C24H28N2O.Zn/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;/h7-15H,1-6H3,(H,26,27);7-15,27H,1-6H3;/q;;+2/p-2.
What are the key properties of zinc;[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]-quinolin-8-ylazanide;2,4-ditert-butyl-6-(quinolin-8-yliminomethyl)phenolate?
zinc;[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]-quinolin-8-ylazanide;2,4-ditert-butyl-6-(quinolin-8-yliminomethyl)phenolate has a molecular weight of 784.38 g/mol, XLogP of 12.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]-quinolin-8-ylazanide;2,4-ditert-butyl-6-(quinolin-8-yliminomethyl)phenolate is sourced from PubChem (CID 139131610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).