tetrakis(acetonitrile);1-[bis[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]methyl]-3-(2,4,6-trimethylphenyl)pyrazole;copper(1+);hexafluorophosphate

C45H52CuF6N10P — CID 139104611

About tetrakis(acetonitrile);1-[bis[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]methyl]-3-(2,4,6-trimethylphenyl)pyrazole;copper(1+);hexafluorophosphate

tetrakis(acetonitrile);1-[bis[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]methyl]-3-(2,4,6-trimethylphenyl)pyrazole;copper(1+);hexafluorophosphate (PubChem CID 139104611) has the molecular formula C45H52CuF6N10P and a molecular weight of 941.49 g/mol. Its IUPAC name is tetrakis(acetonitrile);1-[bis[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]methyl]-3-(2,4,6-trimethylphenyl)pyrazole;copper(1+);hexafluorophosphate.

Molecular Properties

• Compound Name: tetrakis(acetonitrile);1-[bis[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]methyl]-3-(2,4,6-trimethylphenyl)pyrazole;copper(1+);hexafluorophosphate
• PubChem CID: 139104611
• Molecular Formula: C45H52CuF6N10P
• Molecular Weight: 941.49 g/mol
• Exact Mass: 940.33
• IUPAC Name: tetrakis(acetonitrile);1-[bis[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]methyl]-3-(2,4,6-trimethylphenyl)pyrazole;copper(1+);hexafluorophosphate
• SMILES: CC#N.CC#N.CC#N.CC#N.Cc1cc(C)c(-c2ccn(C(n3ccc(-c4c(C)cc(C)cc4C)n3)n3ccc(-c4c(C)cc(C)cc4C)n3)n2)c(C)c1.F[P-](F)(F)(F)(F)F.[Cu+]
• InChI: InChI=1S/C37H40N6.4C2H3N.Cu.F6P/c1-22-16-25(4)34(26(5)17-22)31-10-13-41(38-31)37(42-14-11-32(39-42)35-27(6)18-23(2)19-28(35)7)43-15-12-33(40-43)36-29(8)20-24(3)21-30(36)9;4*1-2-3;;1-7(2,3,4,5)6/h10-21,37H,1-9H3;4*1H3;;/q;;;;;+1;-1
• InChIKey: HHWQRGMNZOLZGL-UHFFFAOYSA-N
• XLogP: 14.10
• TPSA: 148.62 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.49
LogP ≤ 5	14.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tetrakis(acetonitrile);1-[bis[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]methyl]-3-(2,4,6-trimethylphenyl)pyrazole;copper(1+);hexafluorophosphate?

The IUPAC name of tetrakis(acetonitrile);1-[bis[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]methyl]-3-(2,4,6-trimethylphenyl)pyrazole;copper(1+);hexafluorophosphate (CID 139104611) is tetrakis(acetonitrile);1-[bis[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]methyl]-3-(2,4,6-trimethylphenyl)pyrazole;copper(1+);hexafluorophosphate.

What is the SMILES notation for tetrakis(acetonitrile);1-[bis[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]methyl]-3-(2,4,6-trimethylphenyl)pyrazole;copper(1+);hexafluorophosphate?

The canonical SMILES for tetrakis(acetonitrile);1-[bis[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]methyl]-3-(2,4,6-trimethylphenyl)pyrazole;copper(1+);hexafluorophosphate is CC#N.CC#N.CC#N.CC#N.Cc1cc(C)c(-c2ccn(C(n3ccc(-c4c(C)cc(C)cc4C)n3)n3ccc(-c4c(C)cc(C)cc4C)n3)n2)c(C)c1.F[P-](F)(F)(F)(F)F.[Cu+].

What is the InChIKey of tetrakis(acetonitrile);1-[bis[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]methyl]-3-(2,4,6-trimethylphenyl)pyrazole;copper(1+);hexafluorophosphate?

The InChIKey is HHWQRGMNZOLZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N6.4C2H3N.Cu.F6P/c1-22-16-25(4)34(26(5)17-22)31-10-13-41(38-31)37(42-14-11-32(39-42)35-27(6)18-23(2)19-28(35)7)43-15-12-33(40-43)36-29(8)20-24(3)21-30(36)9;4*1-2-3;;1-7(2,3,4,5)6/h10-21,37H,1-9H3;4*1H3;;/q;;;;;+1;-1.

What are the key properties of tetrakis(acetonitrile);1-[bis[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]methyl]-3-(2,4,6-trimethylphenyl)pyrazole;copper(1+);hexafluorophosphate?

tetrakis(acetonitrile);1-[bis[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]methyl]-3-(2,4,6-trimethylphenyl)pyrazole;copper(1+);hexafluorophosphate has a molecular weight of 941.49 g/mol, XLogP of 14.10, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis(acetonitrile);1-[bis[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]methyl]-3-(2,4,6-trimethylphenyl)pyrazole;copper(1+);hexafluorophosphate is sourced from PubChem (CID 139104611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).