chloroform;4-pyridin-1-ium-4-ylpyridin-1-ium;1,18,25,42-tetramethyl-5,8,11,14,29,32,35,38,46,49,52,55,62,65,68,71-hexadecaoxatridecacyclo[40.32.6.02,41.04,39.015,28.017,26.018,59.019,24.025,58.043,74.045,72.056,61.075,80]octaconta-2,4(39),15(28),16,19,21,23,26,40,43,45(72),56(61),57,59,73,75,77,79-octadecaene;dihexafluorophosphate

C80H88Cl6F12N2O16P2 — CID 139186692

About chloroform;4-pyridin-1-ium-4-ylpyridin-1-ium;1,18,25,42-tetramethyl-5,8,11,14,29,32,35,38,46,49,52,55,62,65,68,71-hexadecaoxatridecacyclo[40.32.6.02,41.04,39.015,28.017,26.018,59.019,24.025,58.043,74.045,72.056,61.075,80]octaconta-2,4(39),15(28),16,19,21,23,26,40,43,45(72),56(61),57,59,73,75,77,79-octadecaene;dihexafluorophosphate

chloroform;4-pyridin-1-ium-4-ylpyridin-1-ium;1,18,25,42-tetramethyl-5,8,11,14,29,32,35,38,46,49,52,55,62,65,68,71-hexadecaoxatridecacyclo[40.32.6.02,41.04,39.015,28.017,26.018,59.019,24.025,58.043,74.045,72.056,61.075,80]octaconta-2,4(39),15(28),16,19,21,23,26,40,43,45(72),56(61),57,59,73,75,77,79-octadecaene;dihexafluorophosphate (PubChem CID 139186692) has the molecular formula C80H88Cl6F12N2O16P2 and a molecular weight of 1836.22 g/mol. Its IUPAC name is chloroform;4-pyridin-1-ium-4-ylpyridin-1-ium;1,18,25,42-tetramethyl-5,8,11,14,29,32,35,38,46,49,52,55,62,65,68,71-hexadecaoxatridecacyclo[40.32.6.02,41.04,39.015,28.017,26.018,59.019,24.025,58.043,74.045,72.056,61.075,80]octaconta-2,4(39),15(28),16,19,21,23,26,40,43,45(72),56(61),57,59,73,75,77,79-octadecaene;dihexafluorophosphate.

Molecular Properties

• Compound Name: chloroform;4-pyridin-1-ium-4-ylpyridin-1-ium;1,18,25,42-tetramethyl-5,8,11,14,29,32,35,38,46,49,52,55,62,65,68,71-hexadecaoxatridecacyclo[40.32.6.02,41.04,39.015,28.017,26.018,59.019,24.025,58.043,74.045,72.056,61.075,80]octaconta-2,4(39),15(28),16,19,21,23,26,40,43,45(72),56(61),57,59,73,75,77,79-octadecaene;dihexafluorophosphate
• PubChem CID: 139186692
• Molecular Formula: C80H88Cl6F12N2O16P2
• Molecular Weight: 1836.22 g/mol
• Exact Mass: 1832.35
• IUPAC Name: chloroform;4-pyridin-1-ium-4-ylpyridin-1-ium;1,18,25,42-tetramethyl-5,8,11,14,29,32,35,38,46,49,52,55,62,65,68,71-hexadecaoxatridecacyclo[40.32.6.02,41.04,39.015,28.017,26.018,59.019,24.025,58.043,74.045,72.056,61.075,80]octaconta-2,4(39),15(28),16,19,21,23,26,40,43,45(72),56(61),57,59,73,75,77,79-octadecaene;dihexafluorophosphate
• SMILES: CC12c3ccccc3C3(C)c4cc5c(cc41)OCCOCCOCCOc1cc4c(cc1OCCOCCOCCO5)C1(C)c5ccccc5C4(C)c4cc5c(cc41)OCCOCCOCCOc1cc3c2cc1OCCOCCOCCO5.ClC(Cl)Cl.ClC(Cl)Cl.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.c1cc(-c2cc[nH+]cc2)cc[nH+]1
• InChI: InChI=1S/C68H76O16.C10H8N2.2CHCl3.2F6P/c1-65-45-9-5-6-10-46(45)66(2)51-39-59-57(37-49(51)65)77-29-21-69-13-15-73-25-33-81-61-41-53-55(43-63(61)83-35-27-75-19-17-71-23-31-79-59)68(4)48-12-8-7-11-47(48)67(53,3)54-42-62-64(44-56(54)68)84-36-28-76-20-18-72-24-32-80-60-40-52(66)50(65)38-58(60)78-30-22-70-14-16-74-26-34-82-62;1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*2-1(3)4;2*1-7(2,3,4,5)6/h5-12,37-44H,13-36H2,1-4H3;1-8H;2*1H;;/q;;;;2*-1/p+2
• InChIKey: IBLYXMREPYMTQQ-UHFFFAOYSA-P
• XLogP: 20.98
• TPSA: 175.96 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 1
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1836.22
LogP ≤ 5	20.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of chloroform;4-pyridin-1-ium-4-ylpyridin-1-ium;1,18,25,42-tetramethyl-5,8,11,14,29,32,35,38,46,49,52,55,62,65,68,71-hexadecaoxatridecacyclo[40.32.6.02,41.04,39.015,28.017,26.018,59.019,24.025,58.043,74.045,72.056,61.075,80]octaconta-2,4(39),15(28),16,19,21,23,26,40,43,45(72),56(61),57,59,73,75,77,79-octadecaene;dihexafluorophosphate?

The IUPAC name of chloroform;4-pyridin-1-ium-4-ylpyridin-1-ium;1,18,25,42-tetramethyl-5,8,11,14,29,32,35,38,46,49,52,55,62,65,68,71-hexadecaoxatridecacyclo[40.32.6.02,41.04,39.015,28.017,26.018,59.019,24.025,58.043,74.045,72.056,61.075,80]octaconta-2,4(39),15(28),16,19,21,23,26,40,43,45(72),56(61),57,59,73,75,77,79-octadecaene;dihexafluorophosphate (CID 139186692) is chloroform;4-pyridin-1-ium-4-ylpyridin-1-ium;1,18,25,42-tetramethyl-5,8,11,14,29,32,35,38,46,49,52,55,62,65,68,71-hexadecaoxatridecacyclo[40.32.6.02,41.04,39.015,28.017,26.018,59.019,24.025,58.043,74.045,72.056,61.075,80]octaconta-2,4(39),15(28),16,19,21,23,26,40,43,45(72),56(61),57,59,73,75,77,79-octadecaene;dihexafluorophosphate.

What is the SMILES notation for chloroform;4-pyridin-1-ium-4-ylpyridin-1-ium;1,18,25,42-tetramethyl-5,8,11,14,29,32,35,38,46,49,52,55,62,65,68,71-hexadecaoxatridecacyclo[40.32.6.02,41.04,39.015,28.017,26.018,59.019,24.025,58.043,74.045,72.056,61.075,80]octaconta-2,4(39),15(28),16,19,21,23,26,40,43,45(72),56(61),57,59,73,75,77,79-octadecaene;dihexafluorophosphate?

The canonical SMILES for chloroform;4-pyridin-1-ium-4-ylpyridin-1-ium;1,18,25,42-tetramethyl-5,8,11,14,29,32,35,38,46,49,52,55,62,65,68,71-hexadecaoxatridecacyclo[40.32.6.02,41.04,39.015,28.017,26.018,59.019,24.025,58.043,74.045,72.056,61.075,80]octaconta-2,4(39),15(28),16,19,21,23,26,40,43,45(72),56(61),57,59,73,75,77,79-octadecaene;dihexafluorophosphate is CC12c3ccccc3C3(C)c4cc5c(cc41)OCCOCCOCCOc1cc4c(cc1OCCOCCOCCO5)C1(C)c5ccccc5C4(C)c4cc5c(cc41)OCCOCCOCCOc1cc3c2cc1OCCOCCOCCO5.ClC(Cl)Cl.ClC(Cl)Cl.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.c1cc(-c2cc[nH+]cc2)cc[nH+]1.

What is the InChIKey of chloroform;4-pyridin-1-ium-4-ylpyridin-1-ium;1,18,25,42-tetramethyl-5,8,11,14,29,32,35,38,46,49,52,55,62,65,68,71-hexadecaoxatridecacyclo[40.32.6.02,41.04,39.015,28.017,26.018,59.019,24.025,58.043,74.045,72.056,61.075,80]octaconta-2,4(39),15(28),16,19,21,23,26,40,43,45(72),56(61),57,59,73,75,77,79-octadecaene;dihexafluorophosphate?

The InChIKey is IBLYXMREPYMTQQ-UHFFFAOYSA-P. The full InChI is InChI=1S/C68H76O16.C10H8N2.2CHCl3.2F6P/c1-65-45-9-5-6-10-46(45)66(2)51-39-59-57(37-49(51)65)77-29-21-69-13-15-73-25-33-81-61-41-53-55(43-63(61)83-35-27-75-19-17-71-23-31-79-59)68(4)48-12-8-7-11-47(48)67(53,3)54-42-62-64(44-56(54)68)84-36-28-76-20-18-72-24-32-80-60-40-52(66)50(65)38-58(60)78-30-22-70-14-16-74-26-34-82-62;1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*2-1(3)4;2*1-7(2,3,4,5)6/h5-12,37-44H,13-36H2,1-4H3;1-8H;2*1H;;/q;;;;2*-1/p+2.

What are the key properties of chloroform;4-pyridin-1-ium-4-ylpyridin-1-ium;1,18,25,42-tetramethyl-5,8,11,14,29,32,35,38,46,49,52,55,62,65,68,71-hexadecaoxatridecacyclo[40.32.6.02,41.04,39.015,28.017,26.018,59.019,24.025,58.043,74.045,72.056,61.075,80]octaconta-2,4(39),15(28),16,19,21,23,26,40,43,45(72),56(61),57,59,73,75,77,79-octadecaene;dihexafluorophosphate?

chloroform;4-pyridin-1-ium-4-ylpyridin-1-ium;1,18,25,42-tetramethyl-5,8,11,14,29,32,35,38,46,49,52,55,62,65,68,71-hexadecaoxatridecacyclo[40.32.6.02,41.04,39.015,28.017,26.018,59.019,24.025,58.043,74.045,72.056,61.075,80]octaconta-2,4(39),15(28),16,19,21,23,26,40,43,45(72),56(61),57,59,73,75,77,79-octadecaene;dihexafluorophosphate has a molecular weight of 1836.22 g/mol, XLogP of 20.98, 1 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for chloroform;4-pyridin-1-ium-4-ylpyridin-1-ium;1,18,25,42-tetramethyl-5,8,11,14,29,32,35,38,46,49,52,55,62,65,68,71-hexadecaoxatridecacyclo[40.32.6.02,41.04,39.015,28.017,26.018,59.019,24.025,58.043,74.045,72.056,61.075,80]octaconta-2,4(39),15(28),16,19,21,23,26,40,43,45(72),56(61),57,59,73,75,77,79-octadecaene;dihexafluorophosphate is sourced from PubChem (CID 139186692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).