tris(acetonitrile);(1R,38S)-40,51-bis(2-methoxyethoxy)-5,8,11,14,25,28,31,34-octaoxadodecacyclo[36.14.6.642,49.02,37.04,35.015,24.017,22.039,52.041,50.043,48.053,58.059,64]tetrahexaconta-2,4(35),15,17,19,21,23,36,39,41(50),43,45,47,51,53,55,57,59,61,63-icosaene;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

C104H103F24N7O12P4 — CID 139181513

About tris(acetonitrile);(1R,38S)-40,51-bis(2-methoxyethoxy)-5,8,11,14,25,28,31,34-octaoxadodecacyclo[36.14.6.642,49.02,37.04,35.015,24.017,22.039,52.041,50.043,48.053,58.059,64]tetrahexaconta-2,4(35),15,17,19,21,23,36,39,41(50),43,45,47,51,53,55,57,59,61,63-icosaene;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

tris(acetonitrile);(1R,38S)-40,51-bis(2-methoxyethoxy)-5,8,11,14,25,28,31,34-octaoxadodecacyclo[36.14.6.642,49.02,37.04,35.015,24.017,22.039,52.041,50.043,48.053,58.059,64]tetrahexaconta-2,4(35),15,17,19,21,23,36,39,41(50),43,45,47,51,53,55,57,59,61,63-icosaene;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 139181513) has the molecular formula C104H103F24N7O12P4 and a molecular weight of 2222.85 g/mol. Its IUPAC name is tris(acetonitrile);(1R,38S)-40,51-bis(2-methoxyethoxy)-5,8,11,14,25,28,31,34-octaoxadodecacyclo[36.14.6.642,49.02,37.04,35.015,24.017,22.039,52.041,50.043,48.053,58.059,64]tetrahexaconta-2,4(35),15,17,19,21,23,36,39,41(50),43,45,47,51,53,55,57,59,61,63-icosaene;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: tris(acetonitrile);(1R,38S)-40,51-bis(2-methoxyethoxy)-5,8,11,14,25,28,31,34-octaoxadodecacyclo[36.14.6.642,49.02,37.04,35.015,24.017,22.039,52.041,50.043,48.053,58.059,64]tetrahexaconta-2,4(35),15,17,19,21,23,36,39,41(50),43,45,47,51,53,55,57,59,61,63-icosaene;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: 139181513
• Molecular Formula: C104H103F24N7O12P4
• Molecular Weight: 2222.85 g/mol
• Exact Mass: 2221.62
• IUPAC Name: tris(acetonitrile);(1R,38S)-40,51-bis(2-methoxyethoxy)-5,8,11,14,25,28,31,34-octaoxadodecacyclo[36.14.6.642,49.02,37.04,35.015,24.017,22.039,52.041,50.043,48.053,58.059,64]tetrahexaconta-2,4(35),15,17,19,21,23,36,39,41(50),43,45,47,51,53,55,57,59,61,63-icosaene;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.COCCOc1c2c(c(OCCOC)c3c1[C@@H]1c4ccccc4[C@H]3c3cc4c(cc31)OCCOCCOCCOc1cc3ccccc3cc1OCCOCCOCCO4)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/C62H62O12.C36H32N4.3C2H3N.4F6P/c1-63-19-29-73-61-57-53-41-13-5-7-15-43(41)54(44-16-8-6-14-42(44)53)58(57)62(74-30-20-64-2)60-56-46-18-10-9-17-45(46)55(59(60)61)47-37-51-52(38-48(47)56)72-34-28-68-24-22-66-26-32-70-50-36-40-12-4-3-11-39(40)35-49(50)69-31-25-65-21-23-67-27-33-71-51;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;3*1-2-3;4*1-7(2,3,4,5)6/h3-18,35-38,53-56H,19-34H2,1-2H3;1-24H,25-28H2;3*1H3;;;;/q;+4;;;;4*-1/t53?,54?,55-,56+
• InChIKey: QZJBHOSFOGPBMU-JZHYOLAUSA-N
• XLogP: 29.96
• TPSA: 197.65 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2222.85
LogP ≤ 5	29.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

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 tris(acetonitrile);(1R,38S)-40,51-bis(2-methoxyethoxy)-5,8,11,14,25,28,31,34-octaoxadodecacyclo[36.14.6.642,49.02,37.04,35.015,24.017,22.039,52.041,50.043,48.053,58.059,64]tetrahexaconta-2,4(35),15,17,19,21,23,36,39,41(50),43,45,47,51,53,55,57,59,61,63-icosaene;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 tris(acetonitrile);(1R,38S)-40,51-bis(2-methoxyethoxy)-5,8,11,14,25,28,31,34-octaoxadodecacyclo[36.14.6.642,49.02,37.04,35.015,24.017,22.039,52.041,50.043,48.053,58.059,64]tetrahexaconta-2,4(35),15,17,19,21,23,36,39,41(50),43,45,47,51,53,55,57,59,61,63-icosaene;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 139181513) is tris(acetonitrile);(1R,38S)-40,51-bis(2-methoxyethoxy)-5,8,11,14,25,28,31,34-octaoxadodecacyclo[36.14.6.642,49.02,37.04,35.015,24.017,22.039,52.041,50.043,48.053,58.059,64]tetrahexaconta-2,4(35),15,17,19,21,23,36,39,41(50),43,45,47,51,53,55,57,59,61,63-icosaene;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 tris(acetonitrile);(1R,38S)-40,51-bis(2-methoxyethoxy)-5,8,11,14,25,28,31,34-octaoxadodecacyclo[36.14.6.642,49.02,37.04,35.015,24.017,22.039,52.041,50.043,48.053,58.059,64]tetrahexaconta-2,4(35),15,17,19,21,23,36,39,41(50),43,45,47,51,53,55,57,59,61,63-icosaene;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 tris(acetonitrile);(1R,38S)-40,51-bis(2-methoxyethoxy)-5,8,11,14,25,28,31,34-octaoxadodecacyclo[36.14.6.642,49.02,37.04,35.015,24.017,22.039,52.041,50.043,48.053,58.059,64]tetrahexaconta-2,4(35),15,17,19,21,23,36,39,41(50),43,45,47,51,53,55,57,59,61,63-icosaene;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.COCCOc1c2c(c(OCCOC)c3c1[C@@H]1c4ccccc4[C@H]3c3cc4c(cc31)OCCOCCOCCOc1cc3ccccc3cc1OCCOCCOCCO4)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 tris(acetonitrile);(1R,38S)-40,51-bis(2-methoxyethoxy)-5,8,11,14,25,28,31,34-octaoxadodecacyclo[36.14.6.642,49.02,37.04,35.015,24.017,22.039,52.041,50.043,48.053,58.059,64]tetrahexaconta-2,4(35),15,17,19,21,23,36,39,41(50),43,45,47,51,53,55,57,59,61,63-icosaene;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 QZJBHOSFOGPBMU-JZHYOLAUSA-N. The full InChI is InChI=1S/C62H62O12.C36H32N4.3C2H3N.4F6P/c1-63-19-29-73-61-57-53-41-13-5-7-15-43(41)54(44-16-8-6-14-42(44)53)58(57)62(74-30-20-64-2)60-56-46-18-10-9-17-45(46)55(59(60)61)47-37-51-52(38-48(47)56)72-34-28-68-24-22-66-26-32-70-50-36-40-12-4-3-11-39(40)35-49(50)69-31-25-65-21-23-67-27-33-71-51;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;3*1-2-3;4*1-7(2,3,4,5)6/h3-18,35-38,53-56H,19-34H2,1-2H3;1-24H,25-28H2;3*1H3;;;;/q;+4;;;;4*-1/t53?,54?,55-,56+;;;;;;;;.

What are the key properties of tris(acetonitrile);(1R,38S)-40,51-bis(2-methoxyethoxy)-5,8,11,14,25,28,31,34-octaoxadodecacyclo[36.14.6.642,49.02,37.04,35.015,24.017,22.039,52.041,50.043,48.053,58.059,64]tetrahexaconta-2,4(35),15,17,19,21,23,36,39,41(50),43,45,47,51,53,55,57,59,61,63-icosaene;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?

tris(acetonitrile);(1R,38S)-40,51-bis(2-methoxyethoxy)-5,8,11,14,25,28,31,34-octaoxadodecacyclo[36.14.6.642,49.02,37.04,35.015,24.017,22.039,52.041,50.043,48.053,58.059,64]tetrahexaconta-2,4(35),15,17,19,21,23,36,39,41(50),43,45,47,51,53,55,57,59,61,63-icosaene;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 2222.85 g/mol, XLogP of 29.96, 8 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tris(acetonitrile);(1R,38S)-40,51-bis(2-methoxyethoxy)-5,8,11,14,25,28,31,34-octaoxadodecacyclo[36.14.6.642,49.02,37.04,35.015,24.017,22.039,52.041,50.043,48.053,58.059,64]tetrahexaconta-2,4(35),15,17,19,21,23,36,39,41(50),43,45,47,51,53,55,57,59,61,63-icosaene;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 139181513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).