bis(trifluoromethanesulfonate);1,2,6-triphenyl-4-[4-(1,2,6-triphenylpyridin-1-ium-4-yl)phenyl]pyridin-1-ium

C54H38F6N2O6S2 — CID 11378134

About bis(trifluoromethanesulfonate);1,2,6-triphenyl-4-[4-(1,2,6-triphenylpyridin-1-ium-4-yl)phenyl]pyridin-1-ium

bis(trifluoromethanesulfonate);1,2,6-triphenyl-4-[4-(1,2,6-triphenylpyridin-1-ium-4-yl)phenyl]pyridin-1-ium (PubChem CID 11378134) has the molecular formula C54H38F6N2O6S2 and a molecular weight of 989.03 g/mol. Its IUPAC name is bis(trifluoromethanesulfonate);1,2,6-triphenyl-4-[4-(1,2,6-triphenylpyridin-1-ium-4-yl)phenyl]pyridin-1-ium.

Molecular Properties

• Compound Name: bis(trifluoromethanesulfonate);1,2,6-triphenyl-4-[4-(1,2,6-triphenylpyridin-1-ium-4-yl)phenyl]pyridin-1-ium
• PubChem CID: 11378134
• Molecular Formula: C54H38F6N2O6S2
• Molecular Weight: 989.03 g/mol
• Exact Mass: 988.21
• IUPAC Name: bis(trifluoromethanesulfonate);1,2,6-triphenyl-4-[4-(1,2,6-triphenylpyridin-1-ium-4-yl)phenyl]pyridin-1-ium
• SMILES: O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1ccc(-c2cc(-c3ccc(-c4cc(-c5ccccc5)[n+](-c5ccccc5)c(-c5ccccc5)c4)cc3)cc(-c3ccccc3)[n+]2-c2ccccc2)cc1
• InChI: InChI=1S/C52H38N2.2CHF3O3S/c1-7-19-41(20-8-1)49-35-45(36-50(42-21-9-2-10-22-42)53(49)47-27-15-5-16-28-47)39-31-33-40(34-32-39)46-37-51(43-23-11-3-12-24-43)54(48-29-17-6-18-30-48)52(38-46)44-25-13-4-14-26-44;2*2-1(3,4)8(5,6)7/h1-38H;2*(H,5,6,7)/q+2;;/p-2
• InChIKey: NQFJBAHUKVFQKW-UHFFFAOYSA-L
• XLogP: 12.34
• TPSA: 122.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	989.03
LogP ≤ 5	12.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', '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 bis(trifluoromethanesulfonate);1,2,6-triphenyl-4-[4-(1,2,6-triphenylpyridin-1-ium-4-yl)phenyl]pyridin-1-ium?

The IUPAC name of bis(trifluoromethanesulfonate);1,2,6-triphenyl-4-[4-(1,2,6-triphenylpyridin-1-ium-4-yl)phenyl]pyridin-1-ium (CID 11378134) is bis(trifluoromethanesulfonate);1,2,6-triphenyl-4-[4-(1,2,6-triphenylpyridin-1-ium-4-yl)phenyl]pyridin-1-ium.

What is the SMILES notation for bis(trifluoromethanesulfonate);1,2,6-triphenyl-4-[4-(1,2,6-triphenylpyridin-1-ium-4-yl)phenyl]pyridin-1-ium?

The canonical SMILES for bis(trifluoromethanesulfonate);1,2,6-triphenyl-4-[4-(1,2,6-triphenylpyridin-1-ium-4-yl)phenyl]pyridin-1-ium is O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1ccc(-c2cc(-c3ccc(-c4cc(-c5ccccc5)[n+](-c5ccccc5)c(-c5ccccc5)c4)cc3)cc(-c3ccccc3)[n+]2-c2ccccc2)cc1.

What is the InChIKey of bis(trifluoromethanesulfonate);1,2,6-triphenyl-4-[4-(1,2,6-triphenylpyridin-1-ium-4-yl)phenyl]pyridin-1-ium?

The InChIKey is NQFJBAHUKVFQKW-UHFFFAOYSA-L. The full InChI is InChI=1S/C52H38N2.2CHF3O3S/c1-7-19-41(20-8-1)49-35-45(36-50(42-21-9-2-10-22-42)53(49)47-27-15-5-16-28-47)39-31-33-40(34-32-39)46-37-51(43-23-11-3-12-24-43)54(48-29-17-6-18-30-48)52(38-46)44-25-13-4-14-26-44;2*2-1(3,4)8(5,6)7/h1-38H;2*(H,5,6,7)/q+2;;/p-2.

What are the key properties of bis(trifluoromethanesulfonate);1,2,6-triphenyl-4-[4-(1,2,6-triphenylpyridin-1-ium-4-yl)phenyl]pyridin-1-ium?

bis(trifluoromethanesulfonate);1,2,6-triphenyl-4-[4-(1,2,6-triphenylpyridin-1-ium-4-yl)phenyl]pyridin-1-ium has a molecular weight of 989.03 g/mol, XLogP of 12.34, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for bis(trifluoromethanesulfonate);1,2,6-triphenyl-4-[4-(1,2,6-triphenylpyridin-1-ium-4-yl)phenyl]pyridin-1-ium is sourced from PubChem (CID 11378134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).