hexakis(acetonitrile);(1R,5S,38R,42S)-3,40-bis(2-methoxyethoxy)-9,12,15,18,25,28,31,34,46,49,52,55,62,65,68,71-hexadecaoxatridecacyclo[40.32.6.65,38.02,41.04,39.06,37.08,35.019,24.043,74.045,72.056,61.075,80.081,86]hexaoctaconta-2,4(39),6,8(35),19,21,23,36,40,43,45(72),56,58,60,73,75,77,79,81,83,85-henicosaene;5,12,19,26-tetrazoniaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetraconta-1(29),2(40),3,5(39),7,9,12,14,16(34),17,19(33),21(32),22,24(31),26(30),27,35,37-octadecaene;tetrahexafluorophosphate

C124H136F24N10O20P4 — CID 139180972

About hexakis(acetonitrile);(1R,5S,38R,42S)-3,40-bis(2-methoxyethoxy)-9,12,15,18,25,28,31,34,46,49,52,55,62,65,68,71-hexadecaoxatridecacyclo[40.32.6.65,38.02,41.04,39.06,37.08,35.019,24.043,74.045,72.056,61.075,80.081,86]hexaoctaconta-2,4(39),6,8(35),19,21,23,36,40,43,45(72),56,58,60,73,75,77,79,81,83,85-henicosaene;5,12,19,26-tetrazoniaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetraconta-1(29),2(40),3,5(39),7,9,12,14,16(34),17,19(33),21(32),22,24(31),26(30),27,35,37-octadecaene;tetrahexafluorophosphate

hexakis(acetonitrile);(1R,5S,38R,42S)-3,40-bis(2-methoxyethoxy)-9,12,15,18,25,28,31,34,46,49,52,55,62,65,68,71-hexadecaoxatridecacyclo[40.32.6.65,38.02,41.04,39.06,37.08,35.019,24.043,74.045,72.056,61.075,80.081,86]hexaoctaconta-2,4(39),6,8(35),19,21,23,36,40,43,45(72),56,58,60,73,75,77,79,81,83,85-henicosaene;5,12,19,26-tetrazoniaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetraconta-1(29),2(40),3,5(39),7,9,12,14,16(34),17,19(33),21(32),22,24(31),26(30),27,35,37-octadecaene;tetrahexafluorophosphate (PubChem CID 139180972) has the molecular formula C124H136F24N10O20P4 and a molecular weight of 2666.35 g/mol. Its IUPAC name is hexakis(acetonitrile);(1R,5S,38R,42S)-3,40-bis(2-methoxyethoxy)-9,12,15,18,25,28,31,34,46,49,52,55,62,65,68,71-hexadecaoxatridecacyclo[40.32.6.65,38.02,41.04,39.06,37.08,35.019,24.043,74.045,72.056,61.075,80.081,86]hexaoctaconta-2,4(39),6,8(35),19,21,23,36,40,43,45(72),56,58,60,73,75,77,79,81,83,85-henicosaene;5,12,19,26-tetrazoniaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetraconta-1(29),2(40),3,5(39),7,9,12,14,16(34),17,19(33),21(32),22,24(31),26(30),27,35,37-octadecaene;tetrahexafluorophosphate.

Molecular Properties

• Compound Name: hexakis(acetonitrile);(1R,5S,38R,42S)-3,40-bis(2-methoxyethoxy)-9,12,15,18,25,28,31,34,46,49,52,55,62,65,68,71-hexadecaoxatridecacyclo[40.32.6.65,38.02,41.04,39.06,37.08,35.019,24.043,74.045,72.056,61.075,80.081,86]hexaoctaconta-2,4(39),6,8(35),19,21,23,36,40,43,45(72),56,58,60,73,75,77,79,81,83,85-henicosaene;5,12,19,26-tetrazoniaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetraconta-1(29),2(40),3,5(39),7,9,12,14,16(34),17,19(33),21(32),22,24(31),26(30),27,35,37-octadecaene;tetrahexafluorophosphate
• PubChem CID: 139180972
• Molecular Formula: C124H136F24N10O20P4
• Molecular Weight: 2666.35 g/mol
• Exact Mass: 2664.85
• IUPAC Name: hexakis(acetonitrile);(1R,5S,38R,42S)-3,40-bis(2-methoxyethoxy)-9,12,15,18,25,28,31,34,46,49,52,55,62,65,68,71-hexadecaoxatridecacyclo[40.32.6.65,38.02,41.04,39.06,37.08,35.019,24.043,74.045,72.056,61.075,80.081,86]hexaoctaconta-2,4(39),6,8(35),19,21,23,36,40,43,45(72),56,58,60,73,75,77,79,81,83,85-henicosaene;5,12,19,26-tetrazoniaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetraconta-1(29),2(40),3,5(39),7,9,12,14,16(34),17,19(33),21(32),22,24(31),26(30),27,35,37-octadecaene;tetrahexafluorophosphate
• SMILES: CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.COCCOc1c2c(c(OCCOC)c3c1[C@H]1c4ccccc4[C@@H]3c3cc4c(cc31)OCCOCCOCCOc1ccccc1OCCOCCOCCO4)[C@H]1c3ccccc3[C@@H]2c2cc3c(cc21)OCCOCCOCCOc1ccccc1OCCOCCOCCO3.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.c1cc2ccc1C[n+]1ccc(cc1)-c1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc(cc1)-c1cc[n+](cc1)C2
• InChI: InChI=1S/C76H86O20.C36H32N4.6C2H3N.4F6P/c1-77-19-37-95-75-71-67-51-11-3-5-13-53(51)69(57-49-65-63(47-55(57)67)91-43-33-83-25-21-79-29-39-87-59-15-7-9-17-61(59)89-41-31-81-23-27-85-35-45-93-65)73(71)76(96-38-20-78-2)74-70-54-14-6-4-12-52(54)68(72(74)75)56-48-64-66(50-58(56)70)94-46-36-86-28-24-82-32-42-90-62-18-10-8-16-60(62)88-40-30-80-22-26-84-34-44-92-64;1-2-30-4-3-29(1)25-37-17-9-33(10-18-37)35-13-21-39(22-14-35)27-31-5-7-32(8-6-31)28-40-23-15-36(16-24-40)34-11-19-38(26-30)20-12-34;6*1-2-3;4*1-7(2,3,4,5)6/h3-18,47-50,67-70H,19-46H2,1-2H3;1-24H,25-28H2;6*1H3;;;;/q;+4;;;;;;;4*-1/t67-,68+,69+,70-
• InChIKey: HUWYWGLBUDRSTQ-LQVTUOHDSA-N
• XLogP: 31.69
• TPSA: 342.86 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 8
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2666.35
LogP ≤ 5	31.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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);(1R,5S,38R,42S)-3,40-bis(2-methoxyethoxy)-9,12,15,18,25,28,31,34,46,49,52,55,62,65,68,71-hexadecaoxatridecacyclo[40.32.6.65,38.02,41.04,39.06,37.08,35.019,24.043,74.045,72.056,61.075,80.081,86]hexaoctaconta-2,4(39),6,8(35),19,21,23,36,40,43,45(72),56,58,60,73,75,77,79,81,83,85-henicosaene;5,12,19,26-tetrazoniaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetraconta-1(29),2(40),3,5(39),7,9,12,14,16(34),17,19(33),21(32),22,24(31),26(30),27,35,37-octadecaene;tetrahexafluorophosphate?

The IUPAC name of hexakis(acetonitrile);(1R,5S,38R,42S)-3,40-bis(2-methoxyethoxy)-9,12,15,18,25,28,31,34,46,49,52,55,62,65,68,71-hexadecaoxatridecacyclo[40.32.6.65,38.02,41.04,39.06,37.08,35.019,24.043,74.045,72.056,61.075,80.081,86]hexaoctaconta-2,4(39),6,8(35),19,21,23,36,40,43,45(72),56,58,60,73,75,77,79,81,83,85-henicosaene;5,12,19,26-tetrazoniaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetraconta-1(29),2(40),3,5(39),7,9,12,14,16(34),17,19(33),21(32),22,24(31),26(30),27,35,37-octadecaene;tetrahexafluorophosphate (CID 139180972) is hexakis(acetonitrile);(1R,5S,38R,42S)-3,40-bis(2-methoxyethoxy)-9,12,15,18,25,28,31,34,46,49,52,55,62,65,68,71-hexadecaoxatridecacyclo[40.32.6.65,38.02,41.04,39.06,37.08,35.019,24.043,74.045,72.056,61.075,80.081,86]hexaoctaconta-2,4(39),6,8(35),19,21,23,36,40,43,45(72),56,58,60,73,75,77,79,81,83,85-henicosaene;5,12,19,26-tetrazoniaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetraconta-1(29),2(40),3,5(39),7,9,12,14,16(34),17,19(33),21(32),22,24(31),26(30),27,35,37-octadecaene;tetrahexafluorophosphate.

What is the SMILES notation for hexakis(acetonitrile);(1R,5S,38R,42S)-3,40-bis(2-methoxyethoxy)-9,12,15,18,25,28,31,34,46,49,52,55,62,65,68,71-hexadecaoxatridecacyclo[40.32.6.65,38.02,41.04,39.06,37.08,35.019,24.043,74.045,72.056,61.075,80.081,86]hexaoctaconta-2,4(39),6,8(35),19,21,23,36,40,43,45(72),56,58,60,73,75,77,79,81,83,85-henicosaene;5,12,19,26-tetrazoniaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetraconta-1(29),2(40),3,5(39),7,9,12,14,16(34),17,19(33),21(32),22,24(31),26(30),27,35,37-octadecaene;tetrahexafluorophosphate?

The canonical SMILES for hexakis(acetonitrile);(1R,5S,38R,42S)-3,40-bis(2-methoxyethoxy)-9,12,15,18,25,28,31,34,46,49,52,55,62,65,68,71-hexadecaoxatridecacyclo[40.32.6.65,38.02,41.04,39.06,37.08,35.019,24.043,74.045,72.056,61.075,80.081,86]hexaoctaconta-2,4(39),6,8(35),19,21,23,36,40,43,45(72),56,58,60,73,75,77,79,81,83,85-henicosaene;5,12,19,26-tetrazoniaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetraconta-1(29),2(40),3,5(39),7,9,12,14,16(34),17,19(33),21(32),22,24(31),26(30),27,35,37-octadecaene;tetrahexafluorophosphate is CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.COCCOc1c2c(c(OCCOC)c3c1[C@H]1c4ccccc4[C@@H]3c3cc4c(cc31)OCCOCCOCCOc1ccccc1OCCOCCOCCO4)[C@H]1c3ccccc3[C@@H]2c2cc3c(cc21)OCCOCCOCCOc1ccccc1OCCOCCOCCO3.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.c1cc2ccc1C[n+]1ccc(cc1)-c1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc(cc1)-c1cc[n+](cc1)C2.

What is the InChIKey of hexakis(acetonitrile);(1R,5S,38R,42S)-3,40-bis(2-methoxyethoxy)-9,12,15,18,25,28,31,34,46,49,52,55,62,65,68,71-hexadecaoxatridecacyclo[40.32.6.65,38.02,41.04,39.06,37.08,35.019,24.043,74.045,72.056,61.075,80.081,86]hexaoctaconta-2,4(39),6,8(35),19,21,23,36,40,43,45(72),56,58,60,73,75,77,79,81,83,85-henicosaene;5,12,19,26-tetrazoniaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetraconta-1(29),2(40),3,5(39),7,9,12,14,16(34),17,19(33),21(32),22,24(31),26(30),27,35,37-octadecaene;tetrahexafluorophosphate?

The InChIKey is HUWYWGLBUDRSTQ-LQVTUOHDSA-N. The full InChI is InChI=1S/C76H86O20.C36H32N4.6C2H3N.4F6P/c1-77-19-37-95-75-71-67-51-11-3-5-13-53(51)69(57-49-65-63(47-55(57)67)91-43-33-83-25-21-79-29-39-87-59-15-7-9-17-61(59)89-41-31-81-23-27-85-35-45-93-65)73(71)76(96-38-20-78-2)74-70-54-14-6-4-12-52(54)68(72(74)75)56-48-64-66(50-58(56)70)94-46-36-86-28-24-82-32-42-90-62-18-10-8-16-60(62)88-40-30-80-22-26-84-34-44-92-64;1-2-30-4-3-29(1)25-37-17-9-33(10-18-37)35-13-21-39(22-14-35)27-31-5-7-32(8-6-31)28-40-23-15-36(16-24-40)34-11-19-38(26-30)20-12-34;6*1-2-3;4*1-7(2,3,4,5)6/h3-18,47-50,67-70H,19-46H2,1-2H3;1-24H,25-28H2;6*1H3;;;;/q;+4;;;;;;;4*-1/t67-,68+,69+,70-;;;;;;;;;;;.

What are the key properties of hexakis(acetonitrile);(1R,5S,38R,42S)-3,40-bis(2-methoxyethoxy)-9,12,15,18,25,28,31,34,46,49,52,55,62,65,68,71-hexadecaoxatridecacyclo[40.32.6.65,38.02,41.04,39.06,37.08,35.019,24.043,74.045,72.056,61.075,80.081,86]hexaoctaconta-2,4(39),6,8(35),19,21,23,36,40,43,45(72),56,58,60,73,75,77,79,81,83,85-henicosaene;5,12,19,26-tetrazoniaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetraconta-1(29),2(40),3,5(39),7,9,12,14,16(34),17,19(33),21(32),22,24(31),26(30),27,35,37-octadecaene;tetrahexafluorophosphate?

hexakis(acetonitrile);(1R,5S,38R,42S)-3,40-bis(2-methoxyethoxy)-9,12,15,18,25,28,31,34,46,49,52,55,62,65,68,71-hexadecaoxatridecacyclo[40.32.6.65,38.02,41.04,39.06,37.08,35.019,24.043,74.045,72.056,61.075,80.081,86]hexaoctaconta-2,4(39),6,8(35),19,21,23,36,40,43,45(72),56,58,60,73,75,77,79,81,83,85-henicosaene;5,12,19,26-tetrazoniaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetraconta-1(29),2(40),3,5(39),7,9,12,14,16(34),17,19(33),21(32),22,24(31),26(30),27,35,37-octadecaene;tetrahexafluorophosphate has a molecular weight of 2666.35 g/mol, XLogP of 31.69, 8 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for hexakis(acetonitrile);(1R,5S,38R,42S)-3,40-bis(2-methoxyethoxy)-9,12,15,18,25,28,31,34,46,49,52,55,62,65,68,71-hexadecaoxatridecacyclo[40.32.6.65,38.02,41.04,39.06,37.08,35.019,24.043,74.045,72.056,61.075,80.081,86]hexaoctaconta-2,4(39),6,8(35),19,21,23,36,40,43,45(72),56,58,60,73,75,77,79,81,83,85-henicosaene;5,12,19,26-tetrazoniaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetraconta-1(29),2(40),3,5(39),7,9,12,14,16(34),17,19(33),21(32),22,24(31),26(30),27,35,37-octadecaene;tetrahexafluorophosphate is sourced from PubChem (CID 139180972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).