zinc;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;2-formylphenolate;oxolane

C38H47N3O4Zn — CID 139133617

IUPACzinc;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;2-formylphenolate;oxolane
SMILESC1CCOC1.CC(C)(C)c1cc(CN(Cc2ccccn2)Cc2ccccn2)c([O-])c(C(C)(C)C)c1.O=Cc1ccccc1[O-].[Zn+2]
InChIInChI=1S/C27H35N3O.C7H6O2.C4H8O.Zn/c1-26(2,3)21-15-20(25(31)24(16-21)27(4,5)6)17-30(18-22-11-7-9-13-28-22)19-23-12-8-10-14-29-23;8-5-6-3-1-2-4-7(6)9;1-2-4-5-3-1;/h7-16,31H,17-19H2,1-6H3;1-5,9H;1-4H2;/q;;;+2/p-2
InChIKeyZVLMOLFROGVECY-UHFFFAOYSA-L
MW675.20 g/mol
LogP6.71
Rot. Bonds7

About zinc;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;2-formylphenolate;oxolane

zinc;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;2-formylphenolate;oxolane (PubChem CID 139133617) has the molecular formula C38H47N3O4Zn and a molecular weight of 675.20 g/mol. Its IUPAC name is zinc;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;2-formylphenolate;oxolane.

Molecular Properties

Compound Namezinc;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;2-formylphenolate;oxolane
PubChem CID139133617
Molecular FormulaC38H47N3O4Zn
Molecular Weight675.20 g/mol
Exact Mass673.29
IUPAC Namezinc;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;2-formylphenolate;oxolane
SMILESC1CCOC1.CC(C)(C)c1cc(CN(Cc2ccccn2)Cc2ccccn2)c([O-])c(C(C)(C)C)c1.O=Cc1ccccc1[O-].[Zn+2]
InChIInChI=1S/C27H35N3O.C7H6O2.C4H8O.Zn/c1-26(2,3)21-15-20(25(31)24(16-21)27(4,5)6)17-30(18-22-11-7-9-13-28-22)19-23-12-8-10-14-29-23;8-5-6-3-1-2-4-7(6)9;1-2-4-5-3-1;/h7-16,31H,17-19H2,1-6H3;1-5,9H;1-4H2;/q;;;+2/p-2
InChIKeyZVLMOLFROGVECY-UHFFFAOYSA-L
XLogP6.71
TPSA101.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.20
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze zinc;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;2-formylphenolate;oxolane with MolForge

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Launch Full Analysis

Related Compounds

erbium(3+);2-formyl-6-[[2-[(3-formyl-5-methyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;(Z)-1,1,1-trifluoro-4-(4-methoxyphenyl)-4-oxobut-2-en-2-olate
CID 139179001
Di(2-picolyl)(2-hydroxylato-3,5-di-tert-butyl-benzyl)amin-zink-acetat
CID 139133615
ZINC;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;2-(hydroxymethyl)phenolate;propan-2-one
CID 139133618
2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;cobalt(3+);(Z)-4-oxopent-2-en-2-olate;perchlorate
CID 139141417
2,4-Ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate;pyridine-2,6-dicarboxylate;titanium(4+)
CID 139143303
tbupypyphZnAqua
CID 168337031
Bis(dysprosium(3+));2-formyl-6-[[2-[(3-formyl-5-methyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;methanolate;trinitrate
CID 168341042
Bis(dysprosium(3+));ethanolate;2-formyl-6-[[2-[(3-formyl-5-methyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;trinitrate
CID 168341043
dysprosium(3+);2-formyl-6-[[2-[(3-formyl-5-methyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate
CID 168342369
dysprosium;dysprosium(3+);2-formyl-6-[[2-[(3-formyl-5-methyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;tris((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate)
CID 168342370
(Z)-1,3-bis(4-methoxyphenyl)-3-oxoprop-1-en-1-olate;1,4-dioxane;dysprosium(3+);2-formyl-6-[[2-[(3-formyl-5-methyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate
CID 168343670
(Z)-1,3-bis(4-methoxyphenyl)-3-oxoprop-1-en-1-olate;dysprosium(3+);2-formyl-6-[[2-[(3-formyl-5-methyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate
CID 168343671

Frequently Asked Questions

What is the IUPAC name of zinc;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;2-formylphenolate;oxolane?
The IUPAC name of zinc;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;2-formylphenolate;oxolane (CID 139133617) is zinc;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;2-formylphenolate;oxolane.
What is the SMILES notation for zinc;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;2-formylphenolate;oxolane?
The canonical SMILES for zinc;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;2-formylphenolate;oxolane is C1CCOC1.CC(C)(C)c1cc(CN(Cc2ccccn2)Cc2ccccn2)c([O-])c(C(C)(C)C)c1.O=Cc1ccccc1[O-].[Zn+2].
What is the InChIKey of zinc;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;2-formylphenolate;oxolane?
The InChIKey is ZVLMOLFROGVECY-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H35N3O.C7H6O2.C4H8O.Zn/c1-26(2,3)21-15-20(25(31)24(16-21)27(4,5)6)17-30(18-22-11-7-9-13-28-22)19-23-12-8-10-14-29-23;8-5-6-3-1-2-4-7(6)9;1-2-4-5-3-1;/h7-16,31H,17-19H2,1-6H3;1-5,9H;1-4H2;/q;;;+2/p-2.
What are the key properties of zinc;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;2-formylphenolate;oxolane?
zinc;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;2-formylphenolate;oxolane has a molecular weight of 675.20 g/mol, XLogP of 6.71, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;2-formylphenolate;oxolane is sourced from PubChem (CID 139133617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).