tetrakis(acetonitrile);bis(4-pyridin-1-ium-4-ylpyridine);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;dihydrate

C96H110F12N8O18P2 — CID 139186690

About tetrakis(acetonitrile);bis(4-pyridin-1-ium-4-ylpyridine);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;dihydrate

tetrakis(acetonitrile);bis(4-pyridin-1-ium-4-ylpyridine);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;dihydrate (PubChem CID 139186690) has the molecular formula C96H110F12N8O18P2 and a molecular weight of 1953.90 g/mol. Its IUPAC name is tetrakis(acetonitrile);bis(4-pyridin-1-ium-4-ylpyridine);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;dihydrate.

Molecular Properties

• Compound Name: tetrakis(acetonitrile);bis(4-pyridin-1-ium-4-ylpyridine);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;dihydrate
• PubChem CID: 139186690
• Molecular Formula: C96H110F12N8O18P2
• Molecular Weight: 1953.90 g/mol
• Exact Mass: 1952.72
• IUPAC Name: tetrakis(acetonitrile);bis(4-pyridin-1-ium-4-ylpyridine);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;dihydrate
• SMILES: CC#N.CC#N.CC#N.CC#N.CC12c3ccccc3C3(C)c4cc5c(cc41)OCCOCCOCCOc1cc4c(cc1OCCOCCOCCO5)C1(C)c5ccccc5C4(C)c4cc5c(cc41)OCCOCCOCCOc1cc3c2cc1OCCOCCOCCO5.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O.O.c1cc(-c2cc[nH+]cc2)ccn1.c1cc(-c2cc[nH+]cc2)ccn1
• InChI: InChI=1S/C68H76O16.2C10H8N2.4C2H3N.2F6P.2H2O/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;2*1-5-11-6-2-9(1)10-3-7-12-8-4-10;4*1-2-3;2*1-7(2,3,4,5)6;;/h5-12,37-44H,13-36H2,1-4H3;2*1-8H;4*1H3;;;2*1H2/q;;;;;;;2*-1;;/p+2
• InChIKey: DTFURZGIDFSBNQ-UHFFFAOYSA-P
• XLogP: 19.62
• TPSA: 359.90 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 2
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1953.90
LogP ≤ 5	19.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tetrakis(acetonitrile);bis(4-pyridin-1-ium-4-ylpyridine);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;dihydrate?

The IUPAC name of tetrakis(acetonitrile);bis(4-pyridin-1-ium-4-ylpyridine);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;dihydrate (CID 139186690) is tetrakis(acetonitrile);bis(4-pyridin-1-ium-4-ylpyridine);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;dihydrate.

What is the SMILES notation for tetrakis(acetonitrile);bis(4-pyridin-1-ium-4-ylpyridine);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;dihydrate?

The canonical SMILES for tetrakis(acetonitrile);bis(4-pyridin-1-ium-4-ylpyridine);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;dihydrate is CC#N.CC#N.CC#N.CC#N.CC12c3ccccc3C3(C)c4cc5c(cc41)OCCOCCOCCOc1cc4c(cc1OCCOCCOCCO5)C1(C)c5ccccc5C4(C)c4cc5c(cc41)OCCOCCOCCOc1cc3c2cc1OCCOCCOCCO5.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O.O.c1cc(-c2cc[nH+]cc2)ccn1.c1cc(-c2cc[nH+]cc2)ccn1.

What is the InChIKey of tetrakis(acetonitrile);bis(4-pyridin-1-ium-4-ylpyridine);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;dihydrate?

The InChIKey is DTFURZGIDFSBNQ-UHFFFAOYSA-P. The full InChI is InChI=1S/C68H76O16.2C10H8N2.4C2H3N.2F6P.2H2O/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;2*1-5-11-6-2-9(1)10-3-7-12-8-4-10;4*1-2-3;2*1-7(2,3,4,5)6;;/h5-12,37-44H,13-36H2,1-4H3;2*1-8H;4*1H3;;;2*1H2/q;;;;;;;2*-1;;/p+2.

What are the key properties of tetrakis(acetonitrile);bis(4-pyridin-1-ium-4-ylpyridine);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;dihydrate?

tetrakis(acetonitrile);bis(4-pyridin-1-ium-4-ylpyridine);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;dihydrate has a molecular weight of 1953.90 g/mol, XLogP of 19.62, 2 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis(acetonitrile);bis(4-pyridin-1-ium-4-ylpyridine);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;dihydrate is sourced from PubChem (CID 139186690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).