2-[4-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl-triethylphosphanium;2,5,8,11,14,17,20,23-octaoxabicyclo[22.4.0]octacosa-1(28),24,26-triene;tritetrafluoroborate

C49H74B3F12N2O8P — CID 11274781

About 2-[4-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl-triethylphosphanium;2,5,8,11,14,17,20,23-octaoxabicyclo[22.4.0]octacosa-1(28),24,26-triene;tritetrafluoroborate

2-[4-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl-triethylphosphanium;2,5,8,11,14,17,20,23-octaoxabicyclo[22.4.0]octacosa-1(28),24,26-triene;tritetrafluoroborate (PubChem CID 11274781) has the molecular formula C49H74B3F12N2O8P and a molecular weight of 1110.52 g/mol. Its IUPAC name is 2-[4-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl-triethylphosphanium;2,5,8,11,14,17,20,23-octaoxabicyclo[22.4.0]octacosa-1(28),24,26-triene;tritetrafluoroborate.

Molecular Properties

• Compound Name: 2-[4-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl-triethylphosphanium;2,5,8,11,14,17,20,23-octaoxabicyclo[22.4.0]octacosa-1(28),24,26-triene;tritetrafluoroborate
• PubChem CID: 11274781
• Molecular Formula: C49H74B3F12N2O8P
• Molecular Weight: 1110.52 g/mol
• Exact Mass: 1110.53
• IUPAC Name: 2-[4-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl-triethylphosphanium;2,5,8,11,14,17,20,23-octaoxabicyclo[22.4.0]octacosa-1(28),24,26-triene;tritetrafluoroborate
• SMILES: CC[P+](CC)(CC)CC[n+]1ccc(-c2cc[n+](Cc3ccc(C(C)(C)C)cc3)cc2)cc1.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.c1ccc2c(c1)OCCOCCOCCOCCOCCOCCOCCO2
• InChI: InChI=1S/C29H42N2P.C20H32O8.3BF4/c1-7-32(8-2,9-3)23-22-30-18-14-26(15-19-30)27-16-20-31(21-17-27)24-25-10-12-28(13-11-25)29(4,5)6;1-2-4-20-19(3-1)27-17-15-25-13-11-23-9-7-21-5-6-22-8-10-24-12-14-26-16-18-28-20;3*2-1(3,4)5/h10-21H,7-9,22-24H2,1-6H3;1-4H,5-18H2;;;/q+3;;3*-1
• InChIKey: MTLYWTYDQSJVLB-UHFFFAOYSA-N
• XLogP: 11.81
• TPSA: 81.60 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1110.52
LogP ≤ 5	11.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl-triethylphosphanium;2,5,8,11,14,17,20,23-octaoxabicyclo[22.4.0]octacosa-1(28),24,26-triene;tritetrafluoroborate?

The IUPAC name of 2-[4-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl-triethylphosphanium;2,5,8,11,14,17,20,23-octaoxabicyclo[22.4.0]octacosa-1(28),24,26-triene;tritetrafluoroborate (CID 11274781) is 2-[4-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl-triethylphosphanium;2,5,8,11,14,17,20,23-octaoxabicyclo[22.4.0]octacosa-1(28),24,26-triene;tritetrafluoroborate.

What is the SMILES notation for 2-[4-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl-triethylphosphanium;2,5,8,11,14,17,20,23-octaoxabicyclo[22.4.0]octacosa-1(28),24,26-triene;tritetrafluoroborate?

The canonical SMILES for 2-[4-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl-triethylphosphanium;2,5,8,11,14,17,20,23-octaoxabicyclo[22.4.0]octacosa-1(28),24,26-triene;tritetrafluoroborate is CC[P+](CC)(CC)CC[n+]1ccc(-c2cc[n+](Cc3ccc(C(C)(C)C)cc3)cc2)cc1.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.c1ccc2c(c1)OCCOCCOCCOCCOCCOCCOCCO2.

What is the InChIKey of 2-[4-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl-triethylphosphanium;2,5,8,11,14,17,20,23-octaoxabicyclo[22.4.0]octacosa-1(28),24,26-triene;tritetrafluoroborate?

The InChIKey is MTLYWTYDQSJVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2P.C20H32O8.3BF4/c1-7-32(8-2,9-3)23-22-30-18-14-26(15-19-30)27-16-20-31(21-17-27)24-25-10-12-28(13-11-25)29(4,5)6;1-2-4-20-19(3-1)27-17-15-25-13-11-23-9-7-21-5-6-22-8-10-24-12-14-26-16-18-28-20;3*2-1(3,4)5/h10-21H,7-9,22-24H2,1-6H3;1-4H,5-18H2;;;/q+3;;3*-1.

What are the key properties of 2-[4-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl-triethylphosphanium;2,5,8,11,14,17,20,23-octaoxabicyclo[22.4.0]octacosa-1(28),24,26-triene;tritetrafluoroborate?

2-[4-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl-triethylphosphanium;2,5,8,11,14,17,20,23-octaoxabicyclo[22.4.0]octacosa-1(28),24,26-triene;tritetrafluoroborate has a molecular weight of 1110.52 g/mol, XLogP of 11.81, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl-triethylphosphanium;2,5,8,11,14,17,20,23-octaoxabicyclo[22.4.0]octacosa-1(28),24,26-triene;tritetrafluoroborate is sourced from PubChem (CID 11274781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).