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

C70H40B2Cu2F36N12 — CID 139167632

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

bis(copper(1+));ethene;bis(tris[3-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]boranuide) (PubChem CID 139167632) has the molecular formula C70H40B2Cu2F36N12 and a molecular weight of 1881.82 g/mol. Its IUPAC name is bis(copper(1+));ethene;bis(tris[3-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]boranuide).

Molecular Properties

• Compound Name: bis(copper(1+));ethene;bis(tris[3-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]boranuide)
• PubChem CID: 139167632
• Molecular Formula: C70H40B2Cu2F36N12
• Molecular Weight: 1881.82 g/mol
• Exact Mass: 1880.17
• IUPAC Name: bis(copper(1+));ethene;bis(tris[3-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]boranuide)
• SMILES: C=C.C=C.FC(F)(F)c1ccc(-c2cc(C(F)(F)F)nn2[BH-](n2nc(C(F)(F)F)cc2-c2ccc(C(F)(F)F)cc2)n2nc(C(F)(F)F)cc2-c2ccc(C(F)(F)F)cc2)cc1.FC(F)(F)c1ccc(-c2cc(C(F)(F)F)nn2[BH-](n2nc(C(F)(F)F)cc2-c2ccc(C(F)(F)F)cc2)n2nc(C(F)(F)F)cc2-c2ccc(C(F)(F)F)cc2)cc1.[Cu+].[Cu+]
• InChI: InChI=1S/2C33H16BF18N6.2C2H4.2Cu/c2*35-28(36,37)19-7-1-16(2-8-19)22-13-25(31(44,45)46)53-56(22)34(57-23(14-26(54-57)32(47,48)49)17-3-9-20(10-4-17)29(38,39)40)58-24(15-27(55-58)33(50,51)52)18-5-11-21(12-6-18)30(41,42)43;2*1-2;;/h2*1-15,34H;2*1-2H2;;/q2*-1;;;2*+1
• InChIKey: MQEMFAHTKOKKPH-UHFFFAOYSA-N
• XLogP: 23.70
• TPSA: 106.92 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1881.82
LogP ≤ 5	23.70
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[3-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]boranuide)?

The IUPAC name of bis(copper(1+));ethene;bis(tris[3-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]boranuide) (CID 139167632) is bis(copper(1+));ethene;bis(tris[3-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]boranuide).

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

The canonical SMILES for bis(copper(1+));ethene;bis(tris[3-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]boranuide) is C=C.C=C.FC(F)(F)c1ccc(-c2cc(C(F)(F)F)nn2[BH-](n2nc(C(F)(F)F)cc2-c2ccc(C(F)(F)F)cc2)n2nc(C(F)(F)F)cc2-c2ccc(C(F)(F)F)cc2)cc1.FC(F)(F)c1ccc(-c2cc(C(F)(F)F)nn2[BH-](n2nc(C(F)(F)F)cc2-c2ccc(C(F)(F)F)cc2)n2nc(C(F)(F)F)cc2-c2ccc(C(F)(F)F)cc2)cc1.[Cu+].[Cu+].

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

The InChIKey is MQEMFAHTKOKKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C33H16BF18N6.2C2H4.2Cu/c2*35-28(36,37)19-7-1-16(2-8-19)22-13-25(31(44,45)46)53-56(22)34(57-23(14-26(54-57)32(47,48)49)17-3-9-20(10-4-17)29(38,39)40)58-24(15-27(55-58)33(50,51)52)18-5-11-21(12-6-18)30(41,42)43;2*1-2;;/h2*1-15,34H;2*1-2H2;;/q2*-1;;;2*+1.

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

bis(copper(1+));ethene;bis(tris[3-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]boranuide) has a molecular weight of 1881.82 g/mol, XLogP of 23.70, 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[3-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]boranuide) is sourced from PubChem (CID 139167632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).