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

C34H50CuN4O9 — CID 139167720

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

copper;2-tert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenolate;methanol;nitrate (PubChem CID 139167720) has the molecular formula C34H50CuN4O9 and a molecular weight of 722.34 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;methanol;nitrate.

Molecular Properties

• Compound Name: copper;2-tert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenolate;methanol;nitrate
• PubChem CID: 139167720
• Molecular Formula: C34H50CuN4O9
• Molecular Weight: 722.34 g/mol
• Exact Mass: 721.29
• IUPAC Name: copper;2-tert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenolate;methanol;nitrate
• SMILES: 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.CO.CO.O=[N+]([O-])[O-].[Cu+2]
• InChI: InChI=1S/C32H43N3O4.2CH4O.Cu.NO3/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;2*1-2;;2-1(3)4/h10-17,36-37H,18-20H2,1-9H3;2*2H,1H3;;/q;;;+2;-1/p-1
• InChIKey: NRBDSXVKWVSHCT-UHFFFAOYSA-M
• XLogP: 5.84
• TPSA: 209.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	722.34
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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;methanol;nitrate?

The IUPAC name of copper;2-tert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenolate;methanol;nitrate (CID 139167720) is copper;2-tert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenolate;methanol;nitrate.

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;methanol;nitrate?

The canonical SMILES for copper;2-tert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenolate;methanol;nitrate is 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.CO.CO.O=[N+]([O-])[O-].[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;methanol;nitrate?

The InChIKey is NRBDSXVKWVSHCT-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H43N3O4.2CH4O.Cu.NO3/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;2*1-2;;2-1(3)4/h10-17,36-37H,18-20H2,1-9H3;2*2H,1H3;;/q;;;+2;-1/p-1.

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;methanol;nitrate?

copper;2-tert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenolate;methanol;nitrate has a molecular weight of 722.34 g/mol, XLogP of 5.84, 7 rotatable bonds, 3 hydrogen bond donors, and 11 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;methanol;nitrate is sourced from PubChem (CID 139167720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).