2,3-bis[[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]quinoxaline

C44H32F6N6O2+4 — CID 131991135

About 2,3-bis[[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]quinoxaline

2,3-bis[[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]quinoxaline (PubChem CID 131991135) has the molecular formula C44H32F6N6O2+4 and a molecular weight of 790.77 g/mol. Its IUPAC name is 2,3-bis[[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]quinoxaline.

Molecular Properties

• Compound Name: 2,3-bis[[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]quinoxaline
• PubChem CID: 131991135
• Molecular Formula: C44H32F6N6O2+4
• Molecular Weight: 790.77 g/mol
• Exact Mass: 790.25
• IUPAC Name: 2,3-bis[[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]quinoxaline
• SMILES: FC(F)(F)Oc1ccccc1-[n+]1ccc(-c2cc[n+](Cc3nc4ccccc4nc3C[n+]3ccc(-c4cc[n+](-c5ccccc5OC(F)(F)F)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C44H32F6N6O2/c45-43(46,47)57-41-11-5-3-9-39(41)55-25-17-33(18-26-55)31-13-21-53(22-14-31)29-37-38(52-36-8-2-1-7-35(36)51-37)30-54-23-15-32(16-24-54)34-19-27-56(28-20-34)40-10-4-6-12-42(40)58-44(48,49)50/h1-28H,29-30H2/q+4
• InChIKey: UZQVGGSKZCYHEM-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 59.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.77
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]quinoxaline?

The IUPAC name of 2,3-bis[[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]quinoxaline (CID 131991135) is 2,3-bis[[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]quinoxaline.

What is the SMILES notation for 2,3-bis[[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]quinoxaline?

The canonical SMILES for 2,3-bis[[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]quinoxaline is FC(F)(F)Oc1ccccc1-[n+]1ccc(-c2cc[n+](Cc3nc4ccccc4nc3C[n+]3ccc(-c4cc[n+](-c5ccccc5OC(F)(F)F)cc4)cc3)cc2)cc1.

What is the InChIKey of 2,3-bis[[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]quinoxaline?

The InChIKey is UZQVGGSKZCYHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32F6N6O2/c45-43(46,47)57-41-11-5-3-9-39(41)55-25-17-33(18-26-55)31-13-21-53(22-14-31)29-37-38(52-36-8-2-1-7-35(36)51-37)30-54-23-15-32(16-24-54)34-19-27-56(28-20-34)40-10-4-6-12-42(40)58-44(48,49)50/h1-28H,29-30H2/q+4.

What are the key properties of 2,3-bis[[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]quinoxaline?

2,3-bis[[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]quinoxaline has a molecular weight of 790.77 g/mol, XLogP of 7.99, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-bis[[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]quinoxaline is sourced from PubChem (CID 131991135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).