1-[2-(trifluoromethoxy)phenyl]-4-[1-[[2-[[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium tetratetrafluoroborate

C42H32B4F22N4O2 — CID 142731997

About 1-[2-(trifluoromethoxy)phenyl]-4-[1-[[2-[[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium tetratetrafluoroborate

1-[2-(trifluoromethoxy)phenyl]-4-[1-[[2-[[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium tetratetrafluoroborate (PubChem CID 142731997) has the molecular formula C42H32B4F22N4O2 and a molecular weight of 1085.95 g/mol. Its IUPAC name is 1-[2-(trifluoromethoxy)phenyl]-4-[1-[[2-[[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium tetratetrafluoroborate.

Molecular Properties

• Compound Name: 1-[2-(trifluoromethoxy)phenyl]-4-[1-[[2-[[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium tetratetrafluoroborate
• PubChem CID: 142731997
• Molecular Formula: C42H32B4F22N4O2
• Molecular Weight: 1085.95 g/mol
• Exact Mass: 1086.25
• IUPAC Name: 1-[2-(trifluoromethoxy)phenyl]-4-[1-[[2-[[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium tetratetrafluoroborate
• SMILES: FC(F)(F)Oc1ccccc1-[n+]1ccc(-c2cc[n+](Cc3ccccc3C[n+]3ccc(-c4cc[n+](-c5ccccc5OC(F)(F)F)cc4)cc3)cc2)cc1.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F
• InChI: InChI=1S/C42H32F6N4O2.4BF4/c43-41(44,45)53-39-11-5-3-9-37(39)51-25-17-33(18-26-51)31-13-21-49(22-14-31)29-35-7-1-2-8-36(35)30-50-23-15-32(16-24-50)34-19-27-52(28-20-34)38-10-4-6-12-40(38)54-42(46,47)48;4*2-1(3,4)5/h1-28H,29-30H2;;;;/q+4;4*-1
• InChIKey: OYZOUMKRXSTXTD-UHFFFAOYSA-N
• XLogP: 13.24
• TPSA: 33.98 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1085.95
LogP ≤ 5	13.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[2-(trifluoromethoxy)phenyl]-4-[1-[[2-[[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium tetratetrafluoroborate (CID 142731997) is 1-[2-(trifluoromethoxy)phenyl]-4-[1-[[2-[[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium tetratetrafluoroborate.

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

The canonical SMILES for 1-[2-(trifluoromethoxy)phenyl]-4-[1-[[2-[[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium tetratetrafluoroborate is FC(F)(F)Oc1ccccc1-[n+]1ccc(-c2cc[n+](Cc3ccccc3C[n+]3ccc(-c4cc[n+](-c5ccccc5OC(F)(F)F)cc4)cc3)cc2)cc1.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.

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

The InChIKey is OYZOUMKRXSTXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32F6N4O2.4BF4/c43-41(44,45)53-39-11-5-3-9-37(39)51-25-17-33(18-26-51)31-13-21-49(22-14-31)29-35-7-1-2-8-36(35)30-50-23-15-32(16-24-50)34-19-27-52(28-20-34)38-10-4-6-12-40(38)54-42(46,47)48;4*2-1(3,4)5/h1-28H,29-30H2;;;;/q+4;4*-1.

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

1-[2-(trifluoromethoxy)phenyl]-4-[1-[[2-[[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium tetratetrafluoroborate has a molecular weight of 1085.95 g/mol, XLogP of 13.24, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(trifluoromethoxy)phenyl]-4-[1-[[2-[[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium tetratetrafluoroborate is sourced from PubChem (CID 142731997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).