bis(acetonitrile);bis(2-(1-benzyltriazol-4-yl)pyridine);palladium(2+);ditetrafluoroborate

C32H30B2F8N10Pd — CID 139135873

About bis(acetonitrile);bis(2-(1-benzyltriazol-4-yl)pyridine);palladium(2+);ditetrafluoroborate

bis(acetonitrile);bis(2-(1-benzyltriazol-4-yl)pyridine);palladium(2+);ditetrafluoroborate (PubChem CID 139135873) has the molecular formula C32H30B2F8N10Pd and a molecular weight of 834.69 g/mol. Its IUPAC name is bis(acetonitrile);bis(2-(1-benzyltriazol-4-yl)pyridine);palladium(2+);ditetrafluoroborate.

Molecular Properties

• Compound Name: bis(acetonitrile);bis(2-(1-benzyltriazol-4-yl)pyridine);palladium(2+);ditetrafluoroborate
• PubChem CID: 139135873
• Molecular Formula: C32H30B2F8N10Pd
• Molecular Weight: 834.69 g/mol
• Exact Mass: 834.17
• IUPAC Name: bis(acetonitrile);bis(2-(1-benzyltriazol-4-yl)pyridine);palladium(2+);ditetrafluoroborate
• SMILES: CC#N.CC#N.F[B-](F)(F)F.F[B-](F)(F)F.[Pd+2].c1ccc(Cn2cc(-c3ccccn3)nn2)cc1.c1ccc(Cn2cc(-c3ccccn3)nn2)cc1
• InChI: InChI=1S/2C14H12N4.2C2H3N.2BF4.Pd/c2*1-2-6-12(7-3-1)10-18-11-14(16-17-18)13-8-4-5-9-15-13;2*1-2-3;2*2-1(3,4)5;/h2*1-9,11H,10H2;2*1H3;;;/q;;;;2*-1;+2
• InChIKey: MYJXETWMHDQBOK-UHFFFAOYSA-N
• XLogP: 8.43
• TPSA: 134.78 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.69
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(acetonitrile);bis(2-(1-benzyltriazol-4-yl)pyridine);palladium(2+);ditetrafluoroborate?

The IUPAC name of bis(acetonitrile);bis(2-(1-benzyltriazol-4-yl)pyridine);palladium(2+);ditetrafluoroborate (CID 139135873) is bis(acetonitrile);bis(2-(1-benzyltriazol-4-yl)pyridine);palladium(2+);ditetrafluoroborate.

What is the SMILES notation for bis(acetonitrile);bis(2-(1-benzyltriazol-4-yl)pyridine);palladium(2+);ditetrafluoroborate?

The canonical SMILES for bis(acetonitrile);bis(2-(1-benzyltriazol-4-yl)pyridine);palladium(2+);ditetrafluoroborate is CC#N.CC#N.F[B-](F)(F)F.F[B-](F)(F)F.[Pd+2].c1ccc(Cn2cc(-c3ccccn3)nn2)cc1.c1ccc(Cn2cc(-c3ccccn3)nn2)cc1.

What is the InChIKey of bis(acetonitrile);bis(2-(1-benzyltriazol-4-yl)pyridine);palladium(2+);ditetrafluoroborate?

The InChIKey is MYJXETWMHDQBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H12N4.2C2H3N.2BF4.Pd/c2*1-2-6-12(7-3-1)10-18-11-14(16-17-18)13-8-4-5-9-15-13;2*1-2-3;2*2-1(3,4)5;/h2*1-9,11H,10H2;2*1H3;;;/q;;;;2*-1;+2.

What are the key properties of bis(acetonitrile);bis(2-(1-benzyltriazol-4-yl)pyridine);palladium(2+);ditetrafluoroborate?

bis(acetonitrile);bis(2-(1-benzyltriazol-4-yl)pyridine);palladium(2+);ditetrafluoroborate has a molecular weight of 834.69 g/mol, XLogP of 8.43, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for bis(acetonitrile);bis(2-(1-benzyltriazol-4-yl)pyridine);palladium(2+);ditetrafluoroborate is sourced from PubChem (CID 139135873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).