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

C31H39CuN3O6 — CID 139167718

IUPACcopper;2-tert-butyl-6-[[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenolate;acetate
SMILESCC(=O)[O-].Cc1cc(CN(Cc2ccccn2)Cc2cc([N+](=O)[O-])cc(C(C)(C)C)c2[O-])c(O)c(C(C)(C)C)c1.[Cu+2]
InChIInChI=1S/C29H37N3O4.C2H4O2.Cu/c1-19-12-20(26(33)24(13-19)28(2,3)4)16-31(18-22-10-8-9-11-30-22)17-21-14-23(32(35)36)15-25(27(21)34)29(5,6)7;1-2(3)4;/h8-15,33-34H,16-18H2,1-7H3;1H3,(H,3,4);/q;;+2/p-2
InChIKeyCPQXDXAPECXRQW-UHFFFAOYSA-L
MW613.21 g/mol
LogP4.63
Rot. Bonds7

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

copper;2-tert-butyl-6-[[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenolate;acetate (PubChem CID 139167718) has the molecular formula C31H39CuN3O6 and a molecular weight of 613.21 g/mol. Its IUPAC name is copper;2-tert-butyl-6-[[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenolate;acetate.

Molecular Properties

Compound Namecopper;2-tert-butyl-6-[[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenolate;acetate
PubChem CID139167718
Molecular FormulaC31H39CuN3O6
Molecular Weight613.21 g/mol
Exact Mass612.21
IUPAC Namecopper;2-tert-butyl-6-[[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenolate;acetate
SMILESCC(=O)[O-].Cc1cc(CN(Cc2ccccn2)Cc2cc([N+](=O)[O-])cc(C(C)(C)C)c2[O-])c(O)c(C(C)(C)C)c1.[Cu+2]
InChIInChI=1S/C29H37N3O4.C2H4O2.Cu/c1-19-12-20(26(33)24(13-19)28(2,3)4)16-31(18-22-10-8-9-11-30-22)17-21-14-23(32(35)36)15-25(27(21)34)29(5,6)7;1-2(3)4;/h8-15,33-34H,16-18H2,1-7H3;1H3,(H,3,4);/q;;+2/p-2
InChIKeyCPQXDXAPECXRQW-UHFFFAOYSA-L
XLogP4.63
TPSA142.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.21
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of copper;2-tert-butyl-6-[[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenolate;acetate?
The IUPAC name of copper;2-tert-butyl-6-[[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenolate;acetate (CID 139167718) is copper;2-tert-butyl-6-[[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenolate;acetate.
What is the SMILES notation for copper;2-tert-butyl-6-[[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenolate;acetate?
The canonical SMILES for copper;2-tert-butyl-6-[[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenolate;acetate is CC(=O)[O-].Cc1cc(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-tert-butyl-2-hydroxy-5-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenolate;acetate?
The InChIKey is CPQXDXAPECXRQW-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H37N3O4.C2H4O2.Cu/c1-19-12-20(26(33)24(13-19)28(2,3)4)16-31(18-22-10-8-9-11-30-22)17-21-14-23(32(35)36)15-25(27(21)34)29(5,6)7;1-2(3)4;/h8-15,33-34H,16-18H2,1-7H3;1H3,(H,3,4);/q;;+2/p-2.
What are the key properties of copper;2-tert-butyl-6-[[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenolate;acetate?
copper;2-tert-butyl-6-[[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenolate;acetate has a molecular weight of 613.21 g/mol, XLogP of 4.63, 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-tert-butyl-2-hydroxy-5-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenolate;acetate is sourced from PubChem (CID 139167718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).