bis(acetonitrile);copper(1+);bis(3-methyl-6-[6-(6-methyl-1,2,4,5-tetrazin-3-yl)-2-pyridinyl]-1,2,4,5-tetrazine);hexafluorophosphate

C26H24CuF6N20P — CID 139164465

About bis(acetonitrile);copper(1+);bis(3-methyl-6-[6-(6-methyl-1,2,4,5-tetrazin-3-yl)-2-pyridinyl]-1,2,4,5-tetrazine);hexafluorophosphate

bis(acetonitrile);copper(1+);bis(3-methyl-6-[6-(6-methyl-1,2,4,5-tetrazin-3-yl)-2-pyridinyl]-1,2,4,5-tetrazine);hexafluorophosphate (PubChem CID 139164465) has the molecular formula C26H24CuF6N20P and a molecular weight of 825.13 g/mol. Its IUPAC name is bis(acetonitrile);copper(1+);bis(3-methyl-6-[6-(6-methyl-1,2,4,5-tetrazin-3-yl)-2-pyridinyl]-1,2,4,5-tetrazine);hexafluorophosphate.

Molecular Properties

• Compound Name: bis(acetonitrile);copper(1+);bis(3-methyl-6-[6-(6-methyl-1,2,4,5-tetrazin-3-yl)-2-pyridinyl]-1,2,4,5-tetrazine);hexafluorophosphate
• PubChem CID: 139164465
• Molecular Formula: C26H24CuF6N20P
• Molecular Weight: 825.13 g/mol
• Exact Mass: 824.14
• IUPAC Name: bis(acetonitrile);copper(1+);bis(3-methyl-6-[6-(6-methyl-1,2,4,5-tetrazin-3-yl)-2-pyridinyl]-1,2,4,5-tetrazine);hexafluorophosphate
• SMILES: CC#N.CC#N.Cc1nnc(-c2cccc(-c3nnc(C)nn3)n2)nn1.Cc1nnc(-c2cccc(-c3nnc(C)nn3)n2)nn1.F[P-](F)(F)(F)(F)F.[Cu+]
• InChI: InChI=1S/2C11H9N9.2C2H3N.Cu.F6P/c2*1-6-13-17-10(18-14-6)8-4-3-5-9(12-8)11-19-15-7(2)16-20-11;2*1-2-3;;1-7(2,3,4,5)6/h2*3-5H,1-2H3;2*1H3;;/q;;;;+1;-1
• InChIKey: NXNNMSLOTQANBN-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 279.60 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.13
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(acetonitrile);copper(1+);bis(3-methyl-6-[6-(6-methyl-1,2,4,5-tetrazin-3-yl)-2-pyridinyl]-1,2,4,5-tetrazine);hexafluorophosphate?

The IUPAC name of bis(acetonitrile);copper(1+);bis(3-methyl-6-[6-(6-methyl-1,2,4,5-tetrazin-3-yl)-2-pyridinyl]-1,2,4,5-tetrazine);hexafluorophosphate (CID 139164465) is bis(acetonitrile);copper(1+);bis(3-methyl-6-[6-(6-methyl-1,2,4,5-tetrazin-3-yl)-2-pyridinyl]-1,2,4,5-tetrazine);hexafluorophosphate.

What is the SMILES notation for bis(acetonitrile);copper(1+);bis(3-methyl-6-[6-(6-methyl-1,2,4,5-tetrazin-3-yl)-2-pyridinyl]-1,2,4,5-tetrazine);hexafluorophosphate?

The canonical SMILES for bis(acetonitrile);copper(1+);bis(3-methyl-6-[6-(6-methyl-1,2,4,5-tetrazin-3-yl)-2-pyridinyl]-1,2,4,5-tetrazine);hexafluorophosphate is CC#N.CC#N.Cc1nnc(-c2cccc(-c3nnc(C)nn3)n2)nn1.Cc1nnc(-c2cccc(-c3nnc(C)nn3)n2)nn1.F[P-](F)(F)(F)(F)F.[Cu+].

What is the InChIKey of bis(acetonitrile);copper(1+);bis(3-methyl-6-[6-(6-methyl-1,2,4,5-tetrazin-3-yl)-2-pyridinyl]-1,2,4,5-tetrazine);hexafluorophosphate?

The InChIKey is NXNNMSLOTQANBN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H9N9.2C2H3N.Cu.F6P/c2*1-6-13-17-10(18-14-6)8-4-3-5-9(12-8)11-19-15-7(2)16-20-11;2*1-2-3;;1-7(2,3,4,5)6/h2*3-5H,1-2H3;2*1H3;;/q;;;;+1;-1.

What are the key properties of bis(acetonitrile);copper(1+);bis(3-methyl-6-[6-(6-methyl-1,2,4,5-tetrazin-3-yl)-2-pyridinyl]-1,2,4,5-tetrazine);hexafluorophosphate?

bis(acetonitrile);copper(1+);bis(3-methyl-6-[6-(6-methyl-1,2,4,5-tetrazin-3-yl)-2-pyridinyl]-1,2,4,5-tetrazine);hexafluorophosphate has a molecular weight of 825.13 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for bis(acetonitrile);copper(1+);bis(3-methyl-6-[6-(6-methyl-1,2,4,5-tetrazin-3-yl)-2-pyridinyl]-1,2,4,5-tetrazine);hexafluorophosphate is sourced from PubChem (CID 139164465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).