1-[4-[3,4-diphenyl-5-(4-pyridin-1-ium-1-ylphenyl)selenophen-2-yl]phenyl]pyridin-1-ium;bis(trifluoromethanesulfonate)

C40H28F6N2O6S2Se — CID 139143958

About 1-[4-[3,4-diphenyl-5-(4-pyridin-1-ium-1-ylphenyl)selenophen-2-yl]phenyl]pyridin-1-ium;bis(trifluoromethanesulfonate)

1-[4-[3,4-diphenyl-5-(4-pyridin-1-ium-1-ylphenyl)selenophen-2-yl]phenyl]pyridin-1-ium;bis(trifluoromethanesulfonate) (PubChem CID 139143958) has the molecular formula C40H28F6N2O6S2Se and a molecular weight of 889.75 g/mol. Its IUPAC name is 1-[4-[3,4-diphenyl-5-(4-pyridin-1-ium-1-ylphenyl)selenophen-2-yl]phenyl]pyridin-1-ium;bis(trifluoromethanesulfonate).

Molecular Properties

• Compound Name: 1-[4-[3,4-diphenyl-5-(4-pyridin-1-ium-1-ylphenyl)selenophen-2-yl]phenyl]pyridin-1-ium;bis(trifluoromethanesulfonate)
• PubChem CID: 139143958
• Molecular Formula: C40H28F6N2O6S2Se
• Molecular Weight: 889.75 g/mol
• Exact Mass: 890.05
• IUPAC Name: 1-[4-[3,4-diphenyl-5-(4-pyridin-1-ium-1-ylphenyl)selenophen-2-yl]phenyl]pyridin-1-ium;bis(trifluoromethanesulfonate)
• SMILES: O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1ccc(-c2c(-c3ccc(-[n+]4ccccc4)cc3)[se]c(-c3ccc(-[n+]4ccccc4)cc3)c2-c2ccccc2)cc1
• InChI: InChI=1S/C38H28N2Se.2CHF3O3S/c1-5-13-29(14-6-1)35-36(30-15-7-2-8-16-30)38(32-19-23-34(24-20-32)40-27-11-4-12-28-40)41-37(35)31-17-21-33(22-18-31)39-25-9-3-10-26-39;2*2-1(3,4)8(5,6)7/h1-28H;2*(H,5,6,7)/q+2;;/p-2
• InChIKey: OJVTXEZIGQEERA-UHFFFAOYSA-L
• XLogP: 8.07
• TPSA: 122.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.75
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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 1-[4-[3,4-diphenyl-5-(4-pyridin-1-ium-1-ylphenyl)selenophen-2-yl]phenyl]pyridin-1-ium;bis(trifluoromethanesulfonate)?

The IUPAC name of 1-[4-[3,4-diphenyl-5-(4-pyridin-1-ium-1-ylphenyl)selenophen-2-yl]phenyl]pyridin-1-ium;bis(trifluoromethanesulfonate) (CID 139143958) is 1-[4-[3,4-diphenyl-5-(4-pyridin-1-ium-1-ylphenyl)selenophen-2-yl]phenyl]pyridin-1-ium;bis(trifluoromethanesulfonate).

What is the SMILES notation for 1-[4-[3,4-diphenyl-5-(4-pyridin-1-ium-1-ylphenyl)selenophen-2-yl]phenyl]pyridin-1-ium;bis(trifluoromethanesulfonate)?

The canonical SMILES for 1-[4-[3,4-diphenyl-5-(4-pyridin-1-ium-1-ylphenyl)selenophen-2-yl]phenyl]pyridin-1-ium;bis(trifluoromethanesulfonate) is O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1ccc(-c2c(-c3ccc(-[n+]4ccccc4)cc3)[se]c(-c3ccc(-[n+]4ccccc4)cc3)c2-c2ccccc2)cc1.

What is the InChIKey of 1-[4-[3,4-diphenyl-5-(4-pyridin-1-ium-1-ylphenyl)selenophen-2-yl]phenyl]pyridin-1-ium;bis(trifluoromethanesulfonate)?

The InChIKey is OJVTXEZIGQEERA-UHFFFAOYSA-L. The full InChI is InChI=1S/C38H28N2Se.2CHF3O3S/c1-5-13-29(14-6-1)35-36(30-15-7-2-8-16-30)38(32-19-23-34(24-20-32)40-27-11-4-12-28-40)41-37(35)31-17-21-33(22-18-31)39-25-9-3-10-26-39;2*2-1(3,4)8(5,6)7/h1-28H;2*(H,5,6,7)/q+2;;/p-2.

What are the key properties of 1-[4-[3,4-diphenyl-5-(4-pyridin-1-ium-1-ylphenyl)selenophen-2-yl]phenyl]pyridin-1-ium;bis(trifluoromethanesulfonate)?

1-[4-[3,4-diphenyl-5-(4-pyridin-1-ium-1-ylphenyl)selenophen-2-yl]phenyl]pyridin-1-ium;bis(trifluoromethanesulfonate) has a molecular weight of 889.75 g/mol, XLogP of 8.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3,4-diphenyl-5-(4-pyridin-1-ium-1-ylphenyl)selenophen-2-yl]phenyl]pyridin-1-ium;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139143958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).