1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-4-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium

C28H18F12N2+2 — CID 134277840

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

1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-4-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium (PubChem CID 134277840) has the molecular formula C28H18F12N2+2 and a molecular weight of 610.44 g/mol. Its IUPAC name is 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-4-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium.

Molecular Properties

• Compound Name: 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-4-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium
• PubChem CID: 134277840
• Molecular Formula: C28H18F12N2+2
• Molecular Weight: 610.44 g/mol
• Exact Mass: 610.13
• IUPAC Name: 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-4-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium
• SMILES: FC(F)(F)c1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccc(C(F)(F)F)cc4C(F)(F)F)cc3)cc2)c(C(F)(F)F)c1
• InChI: InChI=1S/C28H18F12N2/c29-25(30,31)21-3-1-19(23(13-21)27(35,36)37)15-41-9-5-17(6-10-41)18-7-11-42(12-8-18)16-20-2-4-22(26(32,33)34)14-24(20)28(38,39)40/h1-14H,15-16H2/q+2
• InChIKey: QIVDVYQVAFZDQI-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 7.76 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.44
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-4-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium (CID 134277840) is 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-4-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium.

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

The canonical SMILES for 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-4-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium is FC(F)(F)c1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccc(C(F)(F)F)cc4C(F)(F)F)cc3)cc2)c(C(F)(F)F)c1.

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

The InChIKey is QIVDVYQVAFZDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F12N2/c29-25(30,31)21-3-1-19(23(13-21)27(35,36)37)15-41-9-5-17(6-10-41)18-7-11-42(12-8-18)16-20-2-4-22(26(32,33)34)14-24(20)28(38,39)40/h1-14H,15-16H2/q+2.

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

1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-4-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium has a molecular weight of 610.44 g/mol, XLogP of 8.10, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-4-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium is sourced from PubChem (CID 134277840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).