4-[4-[4-[1-(4-aminophenyl)-2,6-diphenylpyridin-1-ium-4-yl]phenyl]-2,6-diphenylpyridin-1-ium-1-yl]aniline;bis(trifluoromethanesulfonate)

C54H40F6N4O6S2 — CID 11332156

About 4-[4-[4-[1-(4-aminophenyl)-2,6-diphenylpyridin-1-ium-4-yl]phenyl]-2,6-diphenylpyridin-1-ium-1-yl]aniline;bis(trifluoromethanesulfonate)

4-[4-[4-[1-(4-aminophenyl)-2,6-diphenylpyridin-1-ium-4-yl]phenyl]-2,6-diphenylpyridin-1-ium-1-yl]aniline;bis(trifluoromethanesulfonate) (PubChem CID 11332156) has the molecular formula C54H40F6N4O6S2 and a molecular weight of 1019.06 g/mol. Its IUPAC name is 4-[4-[4-[1-(4-aminophenyl)-2,6-diphenylpyridin-1-ium-4-yl]phenyl]-2,6-diphenylpyridin-1-ium-1-yl]aniline;bis(trifluoromethanesulfonate).

Molecular Properties

• Compound Name: 4-[4-[4-[1-(4-aminophenyl)-2,6-diphenylpyridin-1-ium-4-yl]phenyl]-2,6-diphenylpyridin-1-ium-1-yl]aniline;bis(trifluoromethanesulfonate)
• PubChem CID: 11332156
• Molecular Formula: C54H40F6N4O6S2
• Molecular Weight: 1019.06 g/mol
• Exact Mass: 1018.23
• IUPAC Name: 4-[4-[4-[1-(4-aminophenyl)-2,6-diphenylpyridin-1-ium-4-yl]phenyl]-2,6-diphenylpyridin-1-ium-1-yl]aniline;bis(trifluoromethanesulfonate)
• SMILES: Nc1ccc(-[n+]2c(-c3ccccc3)cc(-c3ccc(-c4cc(-c5ccccc5)[n+](-c5ccc(N)cc5)c(-c5ccccc5)c4)cc3)cc2-c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
• InChI: InChI=1S/C52H39N4.2CHF3O3S/c53-45-25-29-47(30-26-45)55-49(39-13-5-1-6-14-39)33-43(34-50(55)40-15-7-2-8-16-40)37-21-23-38(24-22-37)44-35-51(41-17-9-3-10-18-41)56(48-31-27-46(54)28-32-48)52(36-44)42-19-11-4-12-20-42;2*2-1(3,4)8(5,6)7/h1-36,53H,54H2;2*(H,5,6,7)/q+1;;/p-1
• InChIKey: GJBPYJPBQULTCB-UHFFFAOYSA-M
• XLogP: 11.51
• TPSA: 174.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1019.06
LogP ≤ 5	11.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 4-[4-[4-[1-(4-aminophenyl)-2,6-diphenylpyridin-1-ium-4-yl]phenyl]-2,6-diphenylpyridin-1-ium-1-yl]aniline;bis(trifluoromethanesulfonate)?

The IUPAC name of 4-[4-[4-[1-(4-aminophenyl)-2,6-diphenylpyridin-1-ium-4-yl]phenyl]-2,6-diphenylpyridin-1-ium-1-yl]aniline;bis(trifluoromethanesulfonate) (CID 11332156) is 4-[4-[4-[1-(4-aminophenyl)-2,6-diphenylpyridin-1-ium-4-yl]phenyl]-2,6-diphenylpyridin-1-ium-1-yl]aniline;bis(trifluoromethanesulfonate).

What is the SMILES notation for 4-[4-[4-[1-(4-aminophenyl)-2,6-diphenylpyridin-1-ium-4-yl]phenyl]-2,6-diphenylpyridin-1-ium-1-yl]aniline;bis(trifluoromethanesulfonate)?

The canonical SMILES for 4-[4-[4-[1-(4-aminophenyl)-2,6-diphenylpyridin-1-ium-4-yl]phenyl]-2,6-diphenylpyridin-1-ium-1-yl]aniline;bis(trifluoromethanesulfonate) is Nc1ccc(-[n+]2c(-c3ccccc3)cc(-c3ccc(-c4cc(-c5ccccc5)[n+](-c5ccc(N)cc5)c(-c5ccccc5)c4)cc3)cc2-c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.

What is the InChIKey of 4-[4-[4-[1-(4-aminophenyl)-2,6-diphenylpyridin-1-ium-4-yl]phenyl]-2,6-diphenylpyridin-1-ium-1-yl]aniline;bis(trifluoromethanesulfonate)?

The InChIKey is GJBPYJPBQULTCB-UHFFFAOYSA-M. The full InChI is InChI=1S/C52H39N4.2CHF3O3S/c53-45-25-29-47(30-26-45)55-49(39-13-5-1-6-14-39)33-43(34-50(55)40-15-7-2-8-16-40)37-21-23-38(24-22-37)44-35-51(41-17-9-3-10-18-41)56(48-31-27-46(54)28-32-48)52(36-44)42-19-11-4-12-20-42;2*2-1(3,4)8(5,6)7/h1-36,53H,54H2;2*(H,5,6,7)/q+1;;/p-1.

What are the key properties of 4-[4-[4-[1-(4-aminophenyl)-2,6-diphenylpyridin-1-ium-4-yl]phenyl]-2,6-diphenylpyridin-1-ium-1-yl]aniline;bis(trifluoromethanesulfonate)?

4-[4-[4-[1-(4-aminophenyl)-2,6-diphenylpyridin-1-ium-4-yl]phenyl]-2,6-diphenylpyridin-1-ium-1-yl]aniline;bis(trifluoromethanesulfonate) has a molecular weight of 1019.06 g/mol, XLogP of 11.51, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[1-(4-aminophenyl)-2,6-diphenylpyridin-1-ium-4-yl]phenyl]-2,6-diphenylpyridin-1-ium-1-yl]aniline;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 11332156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).