Tetrazinc;dodecakis(acetonitrile);tetrakis(3,6-dipyridin-2-yl-1,2,4,5-tetrazine);octatetrafluoroborate

C₇₂H₆₈B₈F₃₂N₃₆Zn₄ — CID 139118830

About Tetrazinc;dodecakis(acetonitrile);tetrakis(3,6-dipyridin-2-yl-1,2,4,5-tetrazine);octatetrafluoroborate

Tetrazinc;dodecakis(acetonitrile);tetrakis(3,6-dipyridin-2-yl-1,2,4,5-tetrazine);octatetrafluoroborate (PubChem CID 139118830) has the molecular formula C₇₂H₆₈B₈F₃₂N₃₆Zn₄ and a molecular weight of 2393.58 g/mol. Its IUPAC name is tetrazinc;dodecakis(acetonitrile);tetrakis(3,6-dipyridin-2-yl-1,2,4,5-tetrazine);octatetrafluoroborate.

Molecular Properties

• Compound Name: Tetrazinc;dodecakis(acetonitrile);tetrakis(3,6-dipyridin-2-yl-1,2,4,5-tetrazine);octatetrafluoroborate
• PubChem CID: 139118830
• Molecular Formula: C₇₂H₆₈B₈F₃₂N₃₆Zn₄
• Molecular Weight: 2393.58 g/mol
• Exact Mass: 2388.38
• IUPAC Name: tetrazinc;dodecakis(acetonitrile);tetrakis(3,6-dipyridin-2-yl-1,2,4,5-tetrazine);octatetrafluoroborate
• SMILES: CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.[Zn+2].[Zn+2].[Zn+2].[Zn+2].c1ccc(-c2nnc(-c3ccccn3)nn2)nc1.c1ccc(-c2nnc(-c3ccccn3)nn2)nc1.c1ccc(-c2nnc(-c3ccccn3)nn2)nc1.c1ccc(-c2nnc(-c3ccccn3)nn2)nc1
• InChI: InChI=1S/4C12H8N6.12C2H3N.8BF4.4Zn/c4*1-3-7-13-9(5-1)11-15-17-12(18-16-11)10-6-2-4-8-14-10;12*1-2-3;8*2-1(3,4)5;;;;/h4*1-8H;12*1H3;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;8*-1;4*+2
• InChIKey: TXCSUWXAYKTUEL-UHFFFAOYSA-N
• XLogP: 22.31
• TPSA: 594.84 Ų
• H-Bond Acceptors: 36
• Rotatable Bonds: 8
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2393.58
LogP ≤ 5	22.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tetrazinc;dodecakis(acetonitrile);tetrakis(3,6-dipyridin-2-yl-1,2,4,5-tetrazine);octatetrafluoroborate?

The IUPAC name of Tetrazinc;dodecakis(acetonitrile);tetrakis(3,6-dipyridin-2-yl-1,2,4,5-tetrazine);octatetrafluoroborate (CID 139118830) is tetrazinc;dodecakis(acetonitrile);tetrakis(3,6-dipyridin-2-yl-1,2,4,5-tetrazine);octatetrafluoroborate.

What is the SMILES notation for Tetrazinc;dodecakis(acetonitrile);tetrakis(3,6-dipyridin-2-yl-1,2,4,5-tetrazine);octatetrafluoroborate?

The canonical SMILES for Tetrazinc;dodecakis(acetonitrile);tetrakis(3,6-dipyridin-2-yl-1,2,4,5-tetrazine);octatetrafluoroborate is CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.[Zn+2].[Zn+2].[Zn+2].[Zn+2].c1ccc(-c2nnc(-c3ccccn3)nn2)nc1.c1ccc(-c2nnc(-c3ccccn3)nn2)nc1.c1ccc(-c2nnc(-c3ccccn3)nn2)nc1.c1ccc(-c2nnc(-c3ccccn3)nn2)nc1.

What is the InChIKey of Tetrazinc;dodecakis(acetonitrile);tetrakis(3,6-dipyridin-2-yl-1,2,4,5-tetrazine);octatetrafluoroborate?

The InChIKey is TXCSUWXAYKTUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/4C12H8N6.12C2H3N.8BF4.4Zn/c4*1-3-7-13-9(5-1)11-15-17-12(18-16-11)10-6-2-4-8-14-10;12*1-2-3;8*2-1(3,4)5;;;;/h4*1-8H;12*1H3;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;8*-1;4*+2.

What are the key properties of Tetrazinc;dodecakis(acetonitrile);tetrakis(3,6-dipyridin-2-yl-1,2,4,5-tetrazine);octatetrafluoroborate?

Tetrazinc;dodecakis(acetonitrile);tetrakis(3,6-dipyridin-2-yl-1,2,4,5-tetrazine);octatetrafluoroborate has a molecular weight of 2393.58 g/mol, XLogP of 22.31, 8 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for Tetrazinc;dodecakis(acetonitrile);tetrakis(3,6-dipyridin-2-yl-1,2,4,5-tetrazine);octatetrafluoroborate is sourced from PubChem (CID 139118830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139118830 — identifiers, structure, computed properties (public domain)

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