hexakis(acetonitrile);1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;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

C94H106F12N8O16P2 — CID 139090421

About hexakis(acetonitrile);1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;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

hexakis(acetonitrile);1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;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 139090421) has the molecular formula C94H106F12N8O16P2 and a molecular weight of 1893.85 g/mol. Its IUPAC name is hexakis(acetonitrile);1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;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: hexakis(acetonitrile);1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;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: 139090421
• Molecular Formula: C94H106F12N8O16P2
• Molecular Weight: 1893.85 g/mol
• Exact Mass: 1892.70
• IUPAC Name: hexakis(acetonitrile);1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;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: CC#N.CC#N.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.c1cc2ccc3ccc[n+]4c3c2[n+](c1)CC4
• InChI: InChI=1S/C68H76O16.C14H12N2.6C2H3N.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;1-3-11-5-6-12-4-2-8-16-10-9-15(7-1)13(11)14(12)16;6*1-2-3;2*1-7(2,3,4,5)6/h5-12,37-44H,13-36H2,1-4H3;1-8H,9-10H2;6*1H3;;/q;+2;;;;;;;2*-1
• InChIKey: XEOQLRLFYHMJIJ-UHFFFAOYSA-N
• XLogP: 20.79
• TPSA: 298.18 Ų
• H-Bond Acceptors: 22
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1893.85
LogP ≤ 5	20.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of hexakis(acetonitrile);1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;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 hexakis(acetonitrile);1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;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 139090421) is hexakis(acetonitrile);1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;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 hexakis(acetonitrile);1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;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 hexakis(acetonitrile);1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;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 CC#N.CC#N.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.c1cc2ccc3ccc[n+]4c3c2[n+](c1)CC4.

What is the InChIKey of hexakis(acetonitrile);1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;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 XEOQLRLFYHMJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H76O16.C14H12N2.6C2H3N.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;1-3-11-5-6-12-4-2-8-16-10-9-15(7-1)13(11)14(12)16;6*1-2-3;2*1-7(2,3,4,5)6/h5-12,37-44H,13-36H2,1-4H3;1-8H,9-10H2;6*1H3;;/q;+2;;;;;;;2*-1.

What are the key properties of hexakis(acetonitrile);1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;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?

hexakis(acetonitrile);1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;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 1893.85 g/mol, XLogP of 20.79, 0 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for hexakis(acetonitrile);1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;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 139090421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).