copper;(E)-2-chloro-3-oxo-1,3-diphenylprop-1-en-1-olate;1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;perchlorate

C45H36Cl2CuN4O6 — CID 139123201

IUPACcopper;(E)-2-chloro-3-oxo-1,3-diphenylprop-1-en-1-olate;1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;perchlorate
SMILESO=C(/C(Cl)=C(\[O-])c1ccccc1)c1ccccc1.[Cu+2].[O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2cccc(CN(Cc3ccccn3)Cc3cccc(-c4ccccc4)n3)n2)cc1
InChIInChI=1S/C30H26N4.C15H11ClO2.ClHO4.Cu/c1-3-11-24(12-4-1)29-18-9-16-27(32-29)22-34(21-26-15-7-8-20-31-26)23-28-17-10-19-30(33-28)25-13-5-2-6-14-25;16-13(14(17)11-7-3-1-4-8-11)15(18)12-9-5-2-6-10-12;2-1(3,4)5;/h1-20H,21-23H2;1-10,17H;(H,2,3,4,5);/q;;;+2/p-2/b;14-13+;;
InChIKeyXOFFJFSLZLCTBC-KXVYGGSGSA-L
MW863.26 g/mol
LogP4.49
Rot. Bonds11

About copper;(E)-2-chloro-3-oxo-1,3-diphenylprop-1-en-1-olate;1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;perchlorate

copper;(E)-2-chloro-3-oxo-1,3-diphenylprop-1-en-1-olate;1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;perchlorate (PubChem CID 139123201) has the molecular formula C45H36Cl2CuN4O6 and a molecular weight of 863.26 g/mol. Its IUPAC name is copper;(E)-2-chloro-3-oxo-1,3-diphenylprop-1-en-1-olate;1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;perchlorate.

Molecular Properties

Compound Namecopper;(E)-2-chloro-3-oxo-1,3-diphenylprop-1-en-1-olate;1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;perchlorate
PubChem CID139123201
Molecular FormulaC45H36Cl2CuN4O6
Molecular Weight863.26 g/mol
Exact Mass861.13
IUPAC Namecopper;(E)-2-chloro-3-oxo-1,3-diphenylprop-1-en-1-olate;1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;perchlorate
SMILESO=C(/C(Cl)=C(\[O-])c1ccccc1)c1ccccc1.[Cu+2].[O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2cccc(CN(Cc3ccccn3)Cc3cccc(-c4ccccc4)n3)n2)cc1
InChIInChI=1S/C30H26N4.C15H11ClO2.ClHO4.Cu/c1-3-11-24(12-4-1)29-18-9-16-27(32-29)22-34(21-26-15-7-8-20-31-26)23-28-17-10-19-30(33-28)25-13-5-2-6-14-25;16-13(14(17)11-7-3-1-4-8-11)15(18)12-9-5-2-6-10-12;2-1(3,4)5;/h1-20H,21-23H2;1-10,17H;(H,2,3,4,5);/q;;;+2/p-2/b;14-13+;;
InChIKeyXOFFJFSLZLCTBC-KXVYGGSGSA-L
XLogP4.49
TPSA174.28 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500863.26
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of copper;(E)-2-chloro-3-oxo-1,3-diphenylprop-1-en-1-olate;1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;perchlorate?
The IUPAC name of copper;(E)-2-chloro-3-oxo-1,3-diphenylprop-1-en-1-olate;1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;perchlorate (CID 139123201) is copper;(E)-2-chloro-3-oxo-1,3-diphenylprop-1-en-1-olate;1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;perchlorate.
What is the SMILES notation for copper;(E)-2-chloro-3-oxo-1,3-diphenylprop-1-en-1-olate;1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;perchlorate?
The canonical SMILES for copper;(E)-2-chloro-3-oxo-1,3-diphenylprop-1-en-1-olate;1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;perchlorate is O=C(/C(Cl)=C(\[O-])c1ccccc1)c1ccccc1.[Cu+2].[O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2cccc(CN(Cc3ccccn3)Cc3cccc(-c4ccccc4)n3)n2)cc1.
What is the InChIKey of copper;(E)-2-chloro-3-oxo-1,3-diphenylprop-1-en-1-olate;1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;perchlorate?
The InChIKey is XOFFJFSLZLCTBC-KXVYGGSGSA-L. The full InChI is InChI=1S/C30H26N4.C15H11ClO2.ClHO4.Cu/c1-3-11-24(12-4-1)29-18-9-16-27(32-29)22-34(21-26-15-7-8-20-31-26)23-28-17-10-19-30(33-28)25-13-5-2-6-14-25;16-13(14(17)11-7-3-1-4-8-11)15(18)12-9-5-2-6-10-12;2-1(3,4)5;/h1-20H,21-23H2;1-10,17H;(H,2,3,4,5);/q;;;+2/p-2/b;14-13+;;.
What are the key properties of copper;(E)-2-chloro-3-oxo-1,3-diphenylprop-1-en-1-olate;1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;perchlorate?
copper;(E)-2-chloro-3-oxo-1,3-diphenylprop-1-en-1-olate;1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;perchlorate has a molecular weight of 863.26 g/mol, XLogP of 4.49, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for copper;(E)-2-chloro-3-oxo-1,3-diphenylprop-1-en-1-olate;1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;perchlorate is sourced from PubChem (CID 139123201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).