hexakis(acetonitrile);bis(7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene);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;tetrahexafluorophosphate

C112H134F24N10O20P4 — CID 139092628

About hexakis(acetonitrile);bis(7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene);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;tetrahexafluorophosphate

hexakis(acetonitrile);bis(7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene);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;tetrahexafluorophosphate (PubChem CID 139092628) has the molecular formula C112H134F24N10O20P4 and a molecular weight of 2520.20 g/mol. Its IUPAC name is hexakis(acetonitrile);bis(7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene);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;tetrahexafluorophosphate.

Molecular Properties

• Compound Name: hexakis(acetonitrile);bis(7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene);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;tetrahexafluorophosphate
• PubChem CID: 139092628
• Molecular Formula: C112H134F24N10O20P4
• Molecular Weight: 2520.20 g/mol
• Exact Mass: 2518.83
• IUPAC Name: hexakis(acetonitrile);bis(7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene);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;tetrahexafluorophosphate
• SMILES: CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.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.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.c1cc[n+]2c(c1)-c1cccc[n+]1CC2.c1cc[n+]2c(c1)-c1cccc[n+]1CC2
• InChI: InChI=1S/C76H92O20.2C12H12N2.6C2H3N.4F6P/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;2*1-3-7-13-9-10-14-8-4-2-6-12(14)11(13)5-1;6*1-2-3;4*1-7(2,3,4,5)6/h5-12,45-52H,13-44H2,1-4H3;2*1-8H,9-10H2;6*1H3;;;;/q;2*+2;;;;;;;4*-1
• InChIKey: WMCAGHIELQJQDN-UHFFFAOYSA-N
• XLogP: 27.92
• TPSA: 342.86 Ų
• H-Bond Acceptors: 26
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2520.20
LogP ≤ 5	27.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

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 hexakis(acetonitrile);bis(7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene);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;tetrahexafluorophosphate?

The IUPAC name of hexakis(acetonitrile);bis(7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene);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;tetrahexafluorophosphate (CID 139092628) is hexakis(acetonitrile);bis(7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene);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;tetrahexafluorophosphate.

What is the SMILES notation for hexakis(acetonitrile);bis(7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene);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;tetrahexafluorophosphate?

The canonical SMILES for hexakis(acetonitrile);bis(7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene);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;tetrahexafluorophosphate is CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.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.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.c1cc[n+]2c(c1)-c1cccc[n+]1CC2.c1cc[n+]2c(c1)-c1cccc[n+]1CC2.

What is the InChIKey of hexakis(acetonitrile);bis(7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene);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;tetrahexafluorophosphate?

The InChIKey is WMCAGHIELQJQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H92O20.2C12H12N2.6C2H3N.4F6P/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;2*1-3-7-13-9-10-14-8-4-2-6-12(14)11(13)5-1;6*1-2-3;4*1-7(2,3,4,5)6/h5-12,45-52H,13-44H2,1-4H3;2*1-8H,9-10H2;6*1H3;;;;/q;2*+2;;;;;;;4*-1.

What are the key properties of hexakis(acetonitrile);bis(7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene);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;tetrahexafluorophosphate?

hexakis(acetonitrile);bis(7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene);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;tetrahexafluorophosphate has a molecular weight of 2520.20 g/mol, XLogP of 27.92, 0 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for hexakis(acetonitrile);bis(7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene);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;tetrahexafluorophosphate is sourced from PubChem (CID 139092628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).