bis(copper(1+));bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-4-ylimidazole-1,3-diium 1-oxide);tetrakis((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate)

C64H56Cu2F12N6O12 — CID 139149734

About bis(copper(1+));bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-4-ylimidazole-1,3-diium 1-oxide);tetrakis((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate)

bis(copper(1+));bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-4-ylimidazole-1,3-diium 1-oxide);tetrakis((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate) (PubChem CID 139149734) has the molecular formula C64H56Cu2F12N6O12 and a molecular weight of 1456.25 g/mol. Its IUPAC name is bis(copper(1+));bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-4-ylimidazole-1,3-diium 1-oxide);tetrakis((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate).

Molecular Properties

• Compound Name: bis(copper(1+));bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-4-ylimidazole-1,3-diium 1-oxide);tetrakis((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate)
• PubChem CID: 139149734
• Molecular Formula: C64H56Cu2F12N6O12
• Molecular Weight: 1456.25 g/mol
• Exact Mass: 1454.24
• IUPAC Name: bis(copper(1+));bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-4-ylimidazole-1,3-diium 1-oxide);tetrakis((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate)
• SMILES: CC1(C)[N+](=O)C(c2ccncc2)=[N+]([O-])C1(C)C.CC1(C)[N+](=O)C(c2ccncc2)=[N+]([O-])C1(C)C.O=C(/C=C(\[O-])C(F)(F)F)c1ccccc1.O=C(/C=C(\[O-])C(F)(F)F)c1ccccc1.O=C(/C=C(\[O-])C(F)(F)F)c1ccccc1.O=C(/C=C(\[O-])C(F)(F)F)c1ccccc1.[Cu+].[Cu+]
• InChI: InChI=1S/2C12H16N3O2.4C10H7F3O2.2Cu/c2*1-11(2)12(3,4)15(17)10(14(11)16)9-5-7-13-8-6-9;4*11-10(12,13)9(15)6-8(14)7-4-2-1-3-5-7;;/h2*5-8H,1-4H3;4*1-6,15H;;/q2*+1;;;;;2*+1/p-4/b;;4*9-6-
• InChIKey: HSNYKZQSQNUVJB-MMGYTSJOSA-J
• XLogP: 10.07
• TPSA: 278.60 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1456.25
LogP ≤ 5	10.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(copper(1+));bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-4-ylimidazole-1,3-diium 1-oxide);tetrakis((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate)?

The IUPAC name of bis(copper(1+));bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-4-ylimidazole-1,3-diium 1-oxide);tetrakis((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate) (CID 139149734) is bis(copper(1+));bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-4-ylimidazole-1,3-diium 1-oxide);tetrakis((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate).

What is the SMILES notation for bis(copper(1+));bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-4-ylimidazole-1,3-diium 1-oxide);tetrakis((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate)?

The canonical SMILES for bis(copper(1+));bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-4-ylimidazole-1,3-diium 1-oxide);tetrakis((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate) is CC1(C)[N+](=O)C(c2ccncc2)=[N+]([O-])C1(C)C.CC1(C)[N+](=O)C(c2ccncc2)=[N+]([O-])C1(C)C.O=C(/C=C(\[O-])C(F)(F)F)c1ccccc1.O=C(/C=C(\[O-])C(F)(F)F)c1ccccc1.O=C(/C=C(\[O-])C(F)(F)F)c1ccccc1.O=C(/C=C(\[O-])C(F)(F)F)c1ccccc1.[Cu+].[Cu+].

What is the InChIKey of bis(copper(1+));bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-4-ylimidazole-1,3-diium 1-oxide);tetrakis((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate)?

The InChIKey is HSNYKZQSQNUVJB-MMGYTSJOSA-J. The full InChI is InChI=1S/2C12H16N3O2.4C10H7F3O2.2Cu/c2*1-11(2)12(3,4)15(17)10(14(11)16)9-5-7-13-8-6-9;4*11-10(12,13)9(15)6-8(14)7-4-2-1-3-5-7;;/h2*5-8H,1-4H3;4*1-6,15H;;/q2*+1;;;;;2*+1/p-4/b;;4*9-6-;;.

What are the key properties of bis(copper(1+));bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-4-ylimidazole-1,3-diium 1-oxide);tetrakis((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate)?

bis(copper(1+));bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-4-ylimidazole-1,3-diium 1-oxide);tetrakis((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate) has a molecular weight of 1456.25 g/mol, XLogP of 10.07, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bis(copper(1+));bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-4-ylimidazole-1,3-diium 1-oxide);tetrakis((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate) is sourced from PubChem (CID 139149734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).