acetonitrile;copper(1+);bis(2-(1-pyridin-2-yltriazol-4-yl)pyridine);hexafluorophosphate

C26H21CuF6N11P — CID 139168641

About acetonitrile;copper(1+);bis(2-(1-pyridin-2-yltriazol-4-yl)pyridine);hexafluorophosphate

acetonitrile;copper(1+);bis(2-(1-pyridin-2-yltriazol-4-yl)pyridine);hexafluorophosphate (PubChem CID 139168641) has the molecular formula C26H21CuF6N11P and a molecular weight of 696.04 g/mol. Its IUPAC name is acetonitrile;copper(1+);bis(2-(1-pyridin-2-yltriazol-4-yl)pyridine);hexafluorophosphate.

Molecular Properties

• Compound Name: acetonitrile;copper(1+);bis(2-(1-pyridin-2-yltriazol-4-yl)pyridine);hexafluorophosphate
• PubChem CID: 139168641
• Molecular Formula: C26H21CuF6N11P
• Molecular Weight: 696.04 g/mol
• Exact Mass: 695.09
• IUPAC Name: acetonitrile;copper(1+);bis(2-(1-pyridin-2-yltriazol-4-yl)pyridine);hexafluorophosphate
• SMILES: CC#N.F[P-](F)(F)(F)(F)F.[Cu+].c1ccc(-c2cn(-c3ccccn3)nn2)nc1.c1ccc(-c2cn(-c3ccccn3)nn2)nc1
• InChI: InChI=1S/2C12H9N5.C2H3N.Cu.F6P/c2*1-3-7-13-10(5-1)11-9-17(16-15-11)12-6-2-4-8-14-12;1-2-3;;1-7(2,3,4,5)6/h2*1-9H;1H3;;/q;;;+1;-1
• InChIKey: GVRDEKIDNOAQOQ-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 136.77 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	696.04
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetonitrile;copper(1+);bis(2-(1-pyridin-2-yltriazol-4-yl)pyridine);hexafluorophosphate?

The IUPAC name of acetonitrile;copper(1+);bis(2-(1-pyridin-2-yltriazol-4-yl)pyridine);hexafluorophosphate (CID 139168641) is acetonitrile;copper(1+);bis(2-(1-pyridin-2-yltriazol-4-yl)pyridine);hexafluorophosphate.

What is the SMILES notation for acetonitrile;copper(1+);bis(2-(1-pyridin-2-yltriazol-4-yl)pyridine);hexafluorophosphate?

The canonical SMILES for acetonitrile;copper(1+);bis(2-(1-pyridin-2-yltriazol-4-yl)pyridine);hexafluorophosphate is CC#N.F[P-](F)(F)(F)(F)F.[Cu+].c1ccc(-c2cn(-c3ccccn3)nn2)nc1.c1ccc(-c2cn(-c3ccccn3)nn2)nc1.

What is the InChIKey of acetonitrile;copper(1+);bis(2-(1-pyridin-2-yltriazol-4-yl)pyridine);hexafluorophosphate?

The InChIKey is GVRDEKIDNOAQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H9N5.C2H3N.Cu.F6P/c2*1-3-7-13-10(5-1)11-9-17(16-15-11)12-6-2-4-8-14-12;1-2-3;;1-7(2,3,4,5)6/h2*1-9H;1H3;;/q;;;+1;-1.

What are the key properties of acetonitrile;copper(1+);bis(2-(1-pyridin-2-yltriazol-4-yl)pyridine);hexafluorophosphate?

acetonitrile;copper(1+);bis(2-(1-pyridin-2-yltriazol-4-yl)pyridine);hexafluorophosphate has a molecular weight of 696.04 g/mol, XLogP of 7.36, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;copper(1+);bis(2-(1-pyridin-2-yltriazol-4-yl)pyridine);hexafluorophosphate is sourced from PubChem (CID 139168641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).