copper;2-tert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenolate;acetate

C34H45CuN3O6 — CID 139167716

About copper;2-tert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenolate;acetate

copper;2-tert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenolate;acetate (PubChem CID 139167716) has the molecular formula C34H45CuN3O6 and a molecular weight of 655.29 g/mol. Its IUPAC name is copper;2-tert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenolate;acetate.

Molecular Properties

• Compound Name: copper;2-tert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenolate;acetate
• PubChem CID: 139167716
• Molecular Formula: C34H45CuN3O6
• Molecular Weight: 655.29 g/mol
• Exact Mass: 654.26
• IUPAC Name: copper;2-tert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenolate;acetate
• SMILES: CC(=O)[O-].CC(C)(C)c1cc(CN(Cc2ccccn2)Cc2cc([N+](=O)[O-])cc(C(C)(C)C)c2[O-])c(O)c(C(C)(C)C)c1.[Cu+2]
• InChI: InChI=1S/C32H43N3O4.C2H4O2.Cu/c1-30(2,3)23-14-21(28(36)26(16-23)31(4,5)6)18-34(20-24-12-10-11-13-33-24)19-22-15-25(35(38)39)17-27(29(22)37)32(7,8)9;1-2(3)4;/h10-17,36-37H,18-20H2,1-9H3;1H3,(H,3,4);/q;;+2/p-2
• InChIKey: UPZVSYUKGGPZRR-UHFFFAOYSA-L
• XLogP: 5.62
• TPSA: 142.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.29
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of copper;2-tert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenolate;acetate?

The IUPAC name of copper;2-tert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenolate;acetate (CID 139167716) is copper;2-tert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenolate;acetate.

What is the SMILES notation for copper;2-tert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenolate;acetate?

The canonical SMILES for copper;2-tert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenolate;acetate is CC(=O)[O-].CC(C)(C)c1cc(CN(Cc2ccccn2)Cc2cc([N+](=O)[O-])cc(C(C)(C)C)c2[O-])c(O)c(C(C)(C)C)c1.[Cu+2].

What is the InChIKey of copper;2-tert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenolate;acetate?

The InChIKey is UPZVSYUKGGPZRR-UHFFFAOYSA-L. The full InChI is InChI=1S/C32H43N3O4.C2H4O2.Cu/c1-30(2,3)23-14-21(28(36)26(16-23)31(4,5)6)18-34(20-24-12-10-11-13-33-24)19-22-15-25(35(38)39)17-27(29(22)37)32(7,8)9;1-2(3)4;/h10-17,36-37H,18-20H2,1-9H3;1H3,(H,3,4);/q;;+2/p-2.

What are the key properties of copper;2-tert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenolate;acetate?

copper;2-tert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenolate;acetate has a molecular weight of 655.29 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for copper;2-tert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenolate;acetate is sourced from PubChem (CID 139167716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).