bis(copper(1+));ethene;bis(tris[5-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]boranuide)

C64H40B2Cl6Cu2F18N12 — CID 139167634

About bis(copper(1+));ethene;bis(tris[5-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]boranuide)

bis(copper(1+));ethene;bis(tris[5-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]boranuide) (PubChem CID 139167634) has the molecular formula C64H40B2Cl6Cu2F18N12 and a molecular weight of 1680.51 g/mol. Its IUPAC name is bis(copper(1+));ethene;bis(tris[5-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]boranuide).

Molecular Properties

• Compound Name: bis(copper(1+));ethene;bis(tris[5-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]boranuide)
• PubChem CID: 139167634
• Molecular Formula: C64H40B2Cl6Cu2F18N12
• Molecular Weight: 1680.51 g/mol
• Exact Mass: 1676.01
• IUPAC Name: bis(copper(1+));ethene;bis(tris[5-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]boranuide)
• SMILES: C=C.C=C.FC(F)(F)c1cc(-c2ccc(Cl)cc2)n([BH-](n2nc(C(F)(F)F)cc2-c2ccc(Cl)cc2)n2nc(C(F)(F)F)cc2-c2ccc(Cl)cc2)n1.FC(F)(F)c1cc(-c2ccc(Cl)cc2)n([BH-](n2nc(C(F)(F)F)cc2-c2ccc(Cl)cc2)n2nc(C(F)(F)F)cc2-c2ccc(Cl)cc2)n1.[Cu+].[Cu+]
• InChI: InChI=1S/2C30H16BCl3F9N6.2C2H4.2Cu/c2*32-19-7-1-16(2-8-19)22-13-25(28(35,36)37)44-47(22)31(48-23(14-26(45-48)29(38,39)40)17-3-9-20(33)10-4-17)49-24(15-27(46-49)30(41,42)43)18-5-11-21(34)12-6-18;2*1-2;;/h2*1-15,31H;2*1-2H2;;/q2*-1;;;2*+1
• InChIKey: NUXXTFBWCKIWCH-UHFFFAOYSA-N
• XLogP: 21.51
• TPSA: 106.92 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1680.51
LogP ≤ 5	21.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(copper(1+));ethene;bis(tris[5-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]boranuide)?

The IUPAC name of bis(copper(1+));ethene;bis(tris[5-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]boranuide) (CID 139167634) is bis(copper(1+));ethene;bis(tris[5-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]boranuide).

What is the SMILES notation for bis(copper(1+));ethene;bis(tris[5-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]boranuide)?

The canonical SMILES for bis(copper(1+));ethene;bis(tris[5-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]boranuide) is C=C.C=C.FC(F)(F)c1cc(-c2ccc(Cl)cc2)n([BH-](n2nc(C(F)(F)F)cc2-c2ccc(Cl)cc2)n2nc(C(F)(F)F)cc2-c2ccc(Cl)cc2)n1.FC(F)(F)c1cc(-c2ccc(Cl)cc2)n([BH-](n2nc(C(F)(F)F)cc2-c2ccc(Cl)cc2)n2nc(C(F)(F)F)cc2-c2ccc(Cl)cc2)n1.[Cu+].[Cu+].

What is the InChIKey of bis(copper(1+));ethene;bis(tris[5-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]boranuide)?

The InChIKey is NUXXTFBWCKIWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H16BCl3F9N6.2C2H4.2Cu/c2*32-19-7-1-16(2-8-19)22-13-25(28(35,36)37)44-47(22)31(48-23(14-26(45-48)29(38,39)40)17-3-9-20(33)10-4-17)49-24(15-27(46-49)30(41,42)43)18-5-11-21(34)12-6-18;2*1-2;;/h2*1-15,31H;2*1-2H2;;/q2*-1;;;2*+1.

What are the key properties of bis(copper(1+));ethene;bis(tris[5-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]boranuide)?

bis(copper(1+));ethene;bis(tris[5-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]boranuide) has a molecular weight of 1680.51 g/mol, XLogP of 21.51, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis(copper(1+));ethene;bis(tris[5-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]boranuide) is sourced from PubChem (CID 139167634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).