tetrakis(acetonitrile);(1R,34S)-36,47-bis(2-methoxyethoxy)-5,8,11,14,21,24,27,30-octaoxaundecacyclo[32.14.6.638,45.02,33.04,31.015,20.035,48.037,46.039,44.049,54.055,60]hexaconta-2,4(31),15,17,19,32,35,37(46),39,41,43,47,49,51,53,55,57,59-octadecaene;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

C102H104F24N8O12P4 — CID 139181511

About tetrakis(acetonitrile);(1R,34S)-36,47-bis(2-methoxyethoxy)-5,8,11,14,21,24,27,30-octaoxaundecacyclo[32.14.6.638,45.02,33.04,31.015,20.035,48.037,46.039,44.049,54.055,60]hexaconta-2,4(31),15,17,19,32,35,37(46),39,41,43,47,49,51,53,55,57,59-octadecaene;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

tetrakis(acetonitrile);(1R,34S)-36,47-bis(2-methoxyethoxy)-5,8,11,14,21,24,27,30-octaoxaundecacyclo[32.14.6.638,45.02,33.04,31.015,20.035,48.037,46.039,44.049,54.055,60]hexaconta-2,4(31),15,17,19,32,35,37(46),39,41,43,47,49,51,53,55,57,59-octadecaene;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 139181511) has the molecular formula C102H104F24N8O12P4 and a molecular weight of 2213.85 g/mol. Its IUPAC name is tetrakis(acetonitrile);(1R,34S)-36,47-bis(2-methoxyethoxy)-5,8,11,14,21,24,27,30-octaoxaundecacyclo[32.14.6.638,45.02,33.04,31.015,20.035,48.037,46.039,44.049,54.055,60]hexaconta-2,4(31),15,17,19,32,35,37(46),39,41,43,47,49,51,53,55,57,59-octadecaene;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: tetrakis(acetonitrile);(1R,34S)-36,47-bis(2-methoxyethoxy)-5,8,11,14,21,24,27,30-octaoxaundecacyclo[32.14.6.638,45.02,33.04,31.015,20.035,48.037,46.039,44.049,54.055,60]hexaconta-2,4(31),15,17,19,32,35,37(46),39,41,43,47,49,51,53,55,57,59-octadecaene;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: 139181511
• Molecular Formula: C102H104F24N8O12P4
• Molecular Weight: 2213.85 g/mol
• Exact Mass: 2212.63
• IUPAC Name: tetrakis(acetonitrile);(1R,34S)-36,47-bis(2-methoxyethoxy)-5,8,11,14,21,24,27,30-octaoxaundecacyclo[32.14.6.638,45.02,33.04,31.015,20.035,48.037,46.039,44.049,54.055,60]hexaconta-2,4(31),15,17,19,32,35,37(46),39,41,43,47,49,51,53,55,57,59-octadecaene;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.COCCOc1c2c(c(OCCOC)c3c1[C@@H]1c4ccccc4[C@H]3c3cc4c(cc31)OCCOCCOCCOc1ccccc1OCCOCCOCCO4)C1c3ccccc3C2c2ccccc21.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/C58H60O12.C36H32N4.4C2H3N.4F6P/c1-59-19-29-69-57-53-49-37-11-3-5-13-39(37)50(40-14-6-4-12-38(40)49)54(53)58(70-30-20-60-2)56-52-42-16-8-7-15-41(42)51(55(56)57)43-35-47-48(36-44(43)52)68-34-28-64-24-22-62-26-32-66-46-18-10-9-17-45(46)65-31-25-61-21-23-63-27-33-67-47;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;4*1-2-3;4*1-7(2,3,4,5)6/h3-18,35-36,49-52H,19-34H2,1-2H3;1-24H,25-28H2;4*1H3;;;;/q;+4;;;;;4*-1/t49?,50?,51-,52+
• InChIKey: WZSUTJNGGPMIPE-QBOZDIKXSA-N
• XLogP: 29.33
• TPSA: 221.44 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2213.85
LogP ≤ 5	29.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

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 tetrakis(acetonitrile);(1R,34S)-36,47-bis(2-methoxyethoxy)-5,8,11,14,21,24,27,30-octaoxaundecacyclo[32.14.6.638,45.02,33.04,31.015,20.035,48.037,46.039,44.049,54.055,60]hexaconta-2,4(31),15,17,19,32,35,37(46),39,41,43,47,49,51,53,55,57,59-octadecaene;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 tetrakis(acetonitrile);(1R,34S)-36,47-bis(2-methoxyethoxy)-5,8,11,14,21,24,27,30-octaoxaundecacyclo[32.14.6.638,45.02,33.04,31.015,20.035,48.037,46.039,44.049,54.055,60]hexaconta-2,4(31),15,17,19,32,35,37(46),39,41,43,47,49,51,53,55,57,59-octadecaene;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 139181511) is tetrakis(acetonitrile);(1R,34S)-36,47-bis(2-methoxyethoxy)-5,8,11,14,21,24,27,30-octaoxaundecacyclo[32.14.6.638,45.02,33.04,31.015,20.035,48.037,46.039,44.049,54.055,60]hexaconta-2,4(31),15,17,19,32,35,37(46),39,41,43,47,49,51,53,55,57,59-octadecaene;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 tetrakis(acetonitrile);(1R,34S)-36,47-bis(2-methoxyethoxy)-5,8,11,14,21,24,27,30-octaoxaundecacyclo[32.14.6.638,45.02,33.04,31.015,20.035,48.037,46.039,44.049,54.055,60]hexaconta-2,4(31),15,17,19,32,35,37(46),39,41,43,47,49,51,53,55,57,59-octadecaene;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 tetrakis(acetonitrile);(1R,34S)-36,47-bis(2-methoxyethoxy)-5,8,11,14,21,24,27,30-octaoxaundecacyclo[32.14.6.638,45.02,33.04,31.015,20.035,48.037,46.039,44.049,54.055,60]hexaconta-2,4(31),15,17,19,32,35,37(46),39,41,43,47,49,51,53,55,57,59-octadecaene;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.COCCOc1c2c(c(OCCOC)c3c1[C@@H]1c4ccccc4[C@H]3c3cc4c(cc31)OCCOCCOCCOc1ccccc1OCCOCCOCCO4)C1c3ccccc3C2c2ccccc21.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 tetrakis(acetonitrile);(1R,34S)-36,47-bis(2-methoxyethoxy)-5,8,11,14,21,24,27,30-octaoxaundecacyclo[32.14.6.638,45.02,33.04,31.015,20.035,48.037,46.039,44.049,54.055,60]hexaconta-2,4(31),15,17,19,32,35,37(46),39,41,43,47,49,51,53,55,57,59-octadecaene;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 WZSUTJNGGPMIPE-QBOZDIKXSA-N. The full InChI is InChI=1S/C58H60O12.C36H32N4.4C2H3N.4F6P/c1-59-19-29-69-57-53-49-37-11-3-5-13-39(37)50(40-14-6-4-12-38(40)49)54(53)58(70-30-20-60-2)56-52-42-16-8-7-15-41(42)51(55(56)57)43-35-47-48(36-44(43)52)68-34-28-64-24-22-62-26-32-66-46-18-10-9-17-45(46)65-31-25-61-21-23-63-27-33-67-47;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;4*1-2-3;4*1-7(2,3,4,5)6/h3-18,35-36,49-52H,19-34H2,1-2H3;1-24H,25-28H2;4*1H3;;;;/q;+4;;;;;4*-1/t49?,50?,51-,52+;;;;;;;;;.

What are the key properties of tetrakis(acetonitrile);(1R,34S)-36,47-bis(2-methoxyethoxy)-5,8,11,14,21,24,27,30-octaoxaundecacyclo[32.14.6.638,45.02,33.04,31.015,20.035,48.037,46.039,44.049,54.055,60]hexaconta-2,4(31),15,17,19,32,35,37(46),39,41,43,47,49,51,53,55,57,59-octadecaene;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?

tetrakis(acetonitrile);(1R,34S)-36,47-bis(2-methoxyethoxy)-5,8,11,14,21,24,27,30-octaoxaundecacyclo[32.14.6.638,45.02,33.04,31.015,20.035,48.037,46.039,44.049,54.055,60]hexaconta-2,4(31),15,17,19,32,35,37(46),39,41,43,47,49,51,53,55,57,59-octadecaene;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 2213.85 g/mol, XLogP of 29.33, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis(acetonitrile);(1R,34S)-36,47-bis(2-methoxyethoxy)-5,8,11,14,21,24,27,30-octaoxaundecacyclo[32.14.6.638,45.02,33.04,31.015,20.035,48.037,46.039,44.049,54.055,60]hexaconta-2,4(31),15,17,19,32,35,37(46),39,41,43,47,49,51,53,55,57,59-octadecaene;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 139181511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).