1-[(4-bromophenyl)methyl]-4-[1-[(4-bromophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium;1,21,28,48-tetramethyl-5,8,11,14,17,32,35,38,41,44,52,55,58,61,64,71,74,77,80,83-icosaoxatridecacyclo[46.38.6.02,47.04,45.018,31.020,29.021,68.022,27.028,67.049,86.051,84.065,70.087,92]dononaconta-2,4(45),18(31),19,22,24,26,29,46,49,51(84),65(70),66,68,85,87,89,91-octadecaene;dihexafluorophosphate

C100H112Br2F12N2O20P2 — CID 139092627

About 1-[(4-bromophenyl)methyl]-4-[1-[(4-bromophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium;1,21,28,48-tetramethyl-5,8,11,14,17,32,35,38,41,44,52,55,58,61,64,71,74,77,80,83-icosaoxatridecacyclo[46.38.6.02,47.04,45.018,31.020,29.021,68.022,27.028,67.049,86.051,84.065,70.087,92]dononaconta-2,4(45),18(31),19,22,24,26,29,46,49,51(84),65(70),66,68,85,87,89,91-octadecaene;dihexafluorophosphate

1-[(4-bromophenyl)methyl]-4-[1-[(4-bromophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium;1,21,28,48-tetramethyl-5,8,11,14,17,32,35,38,41,44,52,55,58,61,64,71,74,77,80,83-icosaoxatridecacyclo[46.38.6.02,47.04,45.018,31.020,29.021,68.022,27.028,67.049,86.051,84.065,70.087,92]dononaconta-2,4(45),18(31),19,22,24,26,29,46,49,51(84),65(70),66,68,85,87,89,91-octadecaene;dihexafluorophosphate (PubChem CID 139092627) has the molecular formula C100H112Br2F12N2O20P2 and a molecular weight of 2111.72 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-4-[1-[(4-bromophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium;1,21,28,48-tetramethyl-5,8,11,14,17,32,35,38,41,44,52,55,58,61,64,71,74,77,80,83-icosaoxatridecacyclo[46.38.6.02,47.04,45.018,31.020,29.021,68.022,27.028,67.049,86.051,84.065,70.087,92]dononaconta-2,4(45),18(31),19,22,24,26,29,46,49,51(84),65(70),66,68,85,87,89,91-octadecaene;dihexafluorophosphate.

Molecular Properties

• Compound Name: 1-[(4-bromophenyl)methyl]-4-[1-[(4-bromophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium;1,21,28,48-tetramethyl-5,8,11,14,17,32,35,38,41,44,52,55,58,61,64,71,74,77,80,83-icosaoxatridecacyclo[46.38.6.02,47.04,45.018,31.020,29.021,68.022,27.028,67.049,86.051,84.065,70.087,92]dononaconta-2,4(45),18(31),19,22,24,26,29,46,49,51(84),65(70),66,68,85,87,89,91-octadecaene;dihexafluorophosphate
• PubChem CID: 139092627
• Molecular Formula: C100H112Br2F12N2O20P2
• Molecular Weight: 2111.72 g/mol
• Exact Mass: 2108.55
• IUPAC Name: 1-[(4-bromophenyl)methyl]-4-[1-[(4-bromophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium;1,21,28,48-tetramethyl-5,8,11,14,17,32,35,38,41,44,52,55,58,61,64,71,74,77,80,83-icosaoxatridecacyclo[46.38.6.02,47.04,45.018,31.020,29.021,68.022,27.028,67.049,86.051,84.065,70.087,92]dononaconta-2,4(45),18(31),19,22,24,26,29,46,49,51(84),65(70),66,68,85,87,89,91-octadecaene;dihexafluorophosphate
• SMILES: Brc1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccc(Br)cc4)cc3)cc2)cc1.CC12c3ccccc3C3(C)c4cc5c(cc41)OCCOCCOCCOCCOc1cc4c(cc1OCCOCCOCCOCCO5)C1(C)c5ccccc5C4(C)c4cc5c(cc41)OCCOCCOCCOCCOc1cc3c2cc1OCCOCCOCCOCCO5.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
• InChI: InChI=1S/C76H92O20.C24H20Br2N2.2F6P/c1-73-53-9-5-6-10-54(53)74(2)59-47-67-65(45-57(59)73)89-37-29-81-21-13-77-17-25-85-33-41-93-69-49-61-63(51-71(69)95-43-35-87-27-19-79-15-23-83-31-39-91-67)76(4)56-12-8-7-11-55(56)75(61,3)62-50-70-72(52-64(62)76)96-44-36-88-28-20-80-16-24-84-32-40-92-68-48-60(74)58(73)46-66(68)90-38-30-82-22-14-78-18-26-86-34-42-94-70;25-23-5-1-19(2-6-23)17-27-13-9-21(10-14-27)22-11-15-28(16-12-22)18-20-3-7-24(26)8-4-20;2*1-7(2,3,4,5)6/h5-12,45-52H,13-44H2,1-4H3;1-16H,17-18H2;;/q;+2;2*-1
• InChIKey: LHVKFCUTSGKMDO-UHFFFAOYSA-N
• XLogP: 21.64
• TPSA: 192.36 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 5
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2111.72
LogP ≤ 5	21.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-4-[1-[(4-bromophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium;1,21,28,48-tetramethyl-5,8,11,14,17,32,35,38,41,44,52,55,58,61,64,71,74,77,80,83-icosaoxatridecacyclo[46.38.6.02,47.04,45.018,31.020,29.021,68.022,27.028,67.049,86.051,84.065,70.087,92]dononaconta-2,4(45),18(31),19,22,24,26,29,46,49,51(84),65(70),66,68,85,87,89,91-octadecaene;dihexafluorophosphate?

The IUPAC name of 1-[(4-bromophenyl)methyl]-4-[1-[(4-bromophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium;1,21,28,48-tetramethyl-5,8,11,14,17,32,35,38,41,44,52,55,58,61,64,71,74,77,80,83-icosaoxatridecacyclo[46.38.6.02,47.04,45.018,31.020,29.021,68.022,27.028,67.049,86.051,84.065,70.087,92]dononaconta-2,4(45),18(31),19,22,24,26,29,46,49,51(84),65(70),66,68,85,87,89,91-octadecaene;dihexafluorophosphate (CID 139092627) is 1-[(4-bromophenyl)methyl]-4-[1-[(4-bromophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium;1,21,28,48-tetramethyl-5,8,11,14,17,32,35,38,41,44,52,55,58,61,64,71,74,77,80,83-icosaoxatridecacyclo[46.38.6.02,47.04,45.018,31.020,29.021,68.022,27.028,67.049,86.051,84.065,70.087,92]dononaconta-2,4(45),18(31),19,22,24,26,29,46,49,51(84),65(70),66,68,85,87,89,91-octadecaene;dihexafluorophosphate.

What is the SMILES notation for 1-[(4-bromophenyl)methyl]-4-[1-[(4-bromophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium;1,21,28,48-tetramethyl-5,8,11,14,17,32,35,38,41,44,52,55,58,61,64,71,74,77,80,83-icosaoxatridecacyclo[46.38.6.02,47.04,45.018,31.020,29.021,68.022,27.028,67.049,86.051,84.065,70.087,92]dononaconta-2,4(45),18(31),19,22,24,26,29,46,49,51(84),65(70),66,68,85,87,89,91-octadecaene;dihexafluorophosphate?

The canonical SMILES for 1-[(4-bromophenyl)methyl]-4-[1-[(4-bromophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium;1,21,28,48-tetramethyl-5,8,11,14,17,32,35,38,41,44,52,55,58,61,64,71,74,77,80,83-icosaoxatridecacyclo[46.38.6.02,47.04,45.018,31.020,29.021,68.022,27.028,67.049,86.051,84.065,70.087,92]dononaconta-2,4(45),18(31),19,22,24,26,29,46,49,51(84),65(70),66,68,85,87,89,91-octadecaene;dihexafluorophosphate is Brc1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccc(Br)cc4)cc3)cc2)cc1.CC12c3ccccc3C3(C)c4cc5c(cc41)OCCOCCOCCOCCOc1cc4c(cc1OCCOCCOCCOCCO5)C1(C)c5ccccc5C4(C)c4cc5c(cc41)OCCOCCOCCOCCOc1cc3c2cc1OCCOCCOCCOCCO5.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.

What is the InChIKey of 1-[(4-bromophenyl)methyl]-4-[1-[(4-bromophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium;1,21,28,48-tetramethyl-5,8,11,14,17,32,35,38,41,44,52,55,58,61,64,71,74,77,80,83-icosaoxatridecacyclo[46.38.6.02,47.04,45.018,31.020,29.021,68.022,27.028,67.049,86.051,84.065,70.087,92]dononaconta-2,4(45),18(31),19,22,24,26,29,46,49,51(84),65(70),66,68,85,87,89,91-octadecaene;dihexafluorophosphate?

The InChIKey is LHVKFCUTSGKMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H92O20.C24H20Br2N2.2F6P/c1-73-53-9-5-6-10-54(53)74(2)59-47-67-65(45-57(59)73)89-37-29-81-21-13-77-17-25-85-33-41-93-69-49-61-63(51-71(69)95-43-35-87-27-19-79-15-23-83-31-39-91-67)76(4)56-12-8-7-11-55(56)75(61,3)62-50-70-72(52-64(62)76)96-44-36-88-28-20-80-16-24-84-32-40-92-68-48-60(74)58(73)46-66(68)90-38-30-82-22-14-78-18-26-86-34-42-94-70;25-23-5-1-19(2-6-23)17-27-13-9-21(10-14-27)22-11-15-28(16-12-22)18-20-3-7-24(26)8-4-20;2*1-7(2,3,4,5)6/h5-12,45-52H,13-44H2,1-4H3;1-16H,17-18H2;;/q;+2;2*-1.

What are the key properties of 1-[(4-bromophenyl)methyl]-4-[1-[(4-bromophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium;1,21,28,48-tetramethyl-5,8,11,14,17,32,35,38,41,44,52,55,58,61,64,71,74,77,80,83-icosaoxatridecacyclo[46.38.6.02,47.04,45.018,31.020,29.021,68.022,27.028,67.049,86.051,84.065,70.087,92]dononaconta-2,4(45),18(31),19,22,24,26,29,46,49,51(84),65(70),66,68,85,87,89,91-octadecaene;dihexafluorophosphate?

1-[(4-bromophenyl)methyl]-4-[1-[(4-bromophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium;1,21,28,48-tetramethyl-5,8,11,14,17,32,35,38,41,44,52,55,58,61,64,71,74,77,80,83-icosaoxatridecacyclo[46.38.6.02,47.04,45.018,31.020,29.021,68.022,27.028,67.049,86.051,84.065,70.087,92]dononaconta-2,4(45),18(31),19,22,24,26,29,46,49,51(84),65(70),66,68,85,87,89,91-octadecaene;dihexafluorophosphate has a molecular weight of 2111.72 g/mol, XLogP of 21.64, 5 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-bromophenyl)methyl]-4-[1-[(4-bromophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium;1,21,28,48-tetramethyl-5,8,11,14,17,32,35,38,41,44,52,55,58,61,64,71,74,77,80,83-icosaoxatridecacyclo[46.38.6.02,47.04,45.018,31.020,29.021,68.022,27.028,67.049,86.051,84.065,70.087,92]dononaconta-2,4(45),18(31),19,22,24,26,29,46,49,51(84),65(70),66,68,85,87,89,91-octadecaene;dihexafluorophosphate is sourced from PubChem (CID 139092627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).