bis((E)-[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]-oxidodiazene);copper(1+);trifluoromethanesulfonate

C43H48CuF3N8O5S — CID 139122212

About bis((E)-[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]-oxidodiazene);copper(1+);trifluoromethanesulfonate

bis((E)-[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]-oxidodiazene);copper(1+);trifluoromethanesulfonate (PubChem CID 139122212) has the molecular formula C43H48CuF3N8O5S and a molecular weight of 909.51 g/mol. Its IUPAC name is bis((E)-[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]-oxidodiazene);copper(1+);trifluoromethanesulfonate.

Molecular Properties

• Compound Name: bis((E)-[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]-oxidodiazene);copper(1+);trifluoromethanesulfonate
• PubChem CID: 139122212
• Molecular Formula: C43H48CuF3N8O5S
• Molecular Weight: 909.51 g/mol
• Exact Mass: 908.27
• IUPAC Name: bis((E)-[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]-oxidodiazene);copper(1+);trifluoromethanesulfonate
• SMILES: Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2/N=N\[O-])c(C)c1.Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2/N=N\[O-])c(C)c1.O=S(=O)([O-])C(F)(F)F.[Cu+]
• InChI: InChI=1S/2C21H24N4O.CHF3O3S.Cu/c2*1-13-9-15(3)19(16(4)10-13)24-7-8-25(21(24)22-23-26)20-17(5)11-14(2)12-18(20)6;2-1(3,4)8(5,6)7;/h2*7-12H,1-6H3;(H,5,6,7);/q;;;+1/p-1
• InChIKey: BBXZJMYRYZFKNX-UHFFFAOYSA-M
• XLogP: 10.42
• TPSA: 170.38 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	909.51
LogP ≤ 5	10.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis((E)-[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]-oxidodiazene);copper(1+);trifluoromethanesulfonate?

The IUPAC name of bis((E)-[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]-oxidodiazene);copper(1+);trifluoromethanesulfonate (CID 139122212) is bis((E)-[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]-oxidodiazene);copper(1+);trifluoromethanesulfonate.

What is the SMILES notation for bis((E)-[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]-oxidodiazene);copper(1+);trifluoromethanesulfonate?

The canonical SMILES for bis((E)-[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]-oxidodiazene);copper(1+);trifluoromethanesulfonate is Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2/N=N\[O-])c(C)c1.Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2/N=N\[O-])c(C)c1.O=S(=O)([O-])C(F)(F)F.[Cu+].

What is the InChIKey of bis((E)-[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]-oxidodiazene);copper(1+);trifluoromethanesulfonate?

The InChIKey is BBXZJMYRYZFKNX-UHFFFAOYSA-M. The full InChI is InChI=1S/2C21H24N4O.CHF3O3S.Cu/c2*1-13-9-15(3)19(16(4)10-13)24-7-8-25(21(24)22-23-26)20-17(5)11-14(2)12-18(20)6;2-1(3,4)8(5,6)7;/h2*7-12H,1-6H3;(H,5,6,7);/q;;;+1/p-1.

What are the key properties of bis((E)-[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]-oxidodiazene);copper(1+);trifluoromethanesulfonate?

bis((E)-[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]-oxidodiazene);copper(1+);trifluoromethanesulfonate has a molecular weight of 909.51 g/mol, XLogP of 10.42, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for bis((E)-[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]-oxidodiazene);copper(1+);trifluoromethanesulfonate is sourced from PubChem (CID 139122212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).