ethanimidate;tetrakis(palladium(2+));tetrakis(2-pyridin-2-ylpyridine);tetrakis(trifluoromethanesulfonate)

C52H48F12N12O16Pd4S4 — CID 139151981

About ethanimidate;tetrakis(palladium(2+));tetrakis(2-pyridin-2-ylpyridine);tetrakis(trifluoromethanesulfonate)

ethanimidate;tetrakis(palladium(2+));tetrakis(2-pyridin-2-ylpyridine);tetrakis(trifluoromethanesulfonate) (PubChem CID 139151981) has the molecular formula C52H48F12N12O16Pd4S4 and a molecular weight of 1878.95 g/mol. Its IUPAC name is ethanimidate;tetrakis(palladium(2+));tetrakis(2-pyridin-2-ylpyridine);tetrakis(trifluoromethanesulfonate).

Molecular Properties

• Compound Name: ethanimidate;tetrakis(palladium(2+));tetrakis(2-pyridin-2-ylpyridine);tetrakis(trifluoromethanesulfonate)
• PubChem CID: 139151981
• Molecular Formula: C52H48F12N12O16Pd4S4
• Molecular Weight: 1878.95 g/mol
• Exact Mass: 1875.81
• IUPAC Name: ethanimidate;tetrakis(palladium(2+));tetrakis(2-pyridin-2-ylpyridine);tetrakis(trifluoromethanesulfonate)
• SMILES: O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[H]/N=C(\C)[O-].[H]/N=C(\C)[O-].[H]/N=C(\C)[O-].[H]/N=C(\C)[O-].[Pd+2].[Pd+2].[Pd+2].[Pd+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
• InChI: InChI=1S/4C10H8N2.4C2H5NO.4CHF3O3S.4Pd/c4*1-3-7-11-9(5-1)10-6-2-4-8-12-10;4*1-2(3)4;4*2-1(3,4)8(5,6)7;;;;/h4*1-8H;4*1H3,(H2,3,4);4*(H,5,6,7);;;;/q;;;;;;;;;;;;4*+2/p-8
• InChIKey: UWRTYCJHHHAQRI-UHFFFAOYSA-F
• XLogP: 6.15
• TPSA: 519.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 4
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1878.95
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethanimidate;tetrakis(palladium(2+));tetrakis(2-pyridin-2-ylpyridine);tetrakis(trifluoromethanesulfonate)?

The IUPAC name of ethanimidate;tetrakis(palladium(2+));tetrakis(2-pyridin-2-ylpyridine);tetrakis(trifluoromethanesulfonate) (CID 139151981) is ethanimidate;tetrakis(palladium(2+));tetrakis(2-pyridin-2-ylpyridine);tetrakis(trifluoromethanesulfonate).

What is the SMILES notation for ethanimidate;tetrakis(palladium(2+));tetrakis(2-pyridin-2-ylpyridine);tetrakis(trifluoromethanesulfonate)?

The canonical SMILES for ethanimidate;tetrakis(palladium(2+));tetrakis(2-pyridin-2-ylpyridine);tetrakis(trifluoromethanesulfonate) is O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[H]/N=C(\C)[O-].[H]/N=C(\C)[O-].[H]/N=C(\C)[O-].[H]/N=C(\C)[O-].[Pd+2].[Pd+2].[Pd+2].[Pd+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.

What is the InChIKey of ethanimidate;tetrakis(palladium(2+));tetrakis(2-pyridin-2-ylpyridine);tetrakis(trifluoromethanesulfonate)?

The InChIKey is UWRTYCJHHHAQRI-UHFFFAOYSA-F. The full InChI is InChI=1S/4C10H8N2.4C2H5NO.4CHF3O3S.4Pd/c4*1-3-7-11-9(5-1)10-6-2-4-8-12-10;4*1-2(3)4;4*2-1(3,4)8(5,6)7;;;;/h4*1-8H;4*1H3,(H2,3,4);4*(H,5,6,7);;;;/q;;;;;;;;;;;;4*+2/p-8.

What are the key properties of ethanimidate;tetrakis(palladium(2+));tetrakis(2-pyridin-2-ylpyridine);tetrakis(trifluoromethanesulfonate)?

ethanimidate;tetrakis(palladium(2+));tetrakis(2-pyridin-2-ylpyridine);tetrakis(trifluoromethanesulfonate) has a molecular weight of 1878.95 g/mol, XLogP of 6.15, 4 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for ethanimidate;tetrakis(palladium(2+));tetrakis(2-pyridin-2-ylpyridine);tetrakis(trifluoromethanesulfonate) is sourced from PubChem (CID 139151981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).