2,5,8,11,28,31,34,37-octaoxa-18,21,44,45-tetrathia-14,25-diazahexacyclo[36.2.2.114,17.116,19.120,23.122,25]hexatetraconta-1(41),15,17(46),19,22(43),23,38(42),39-octaene;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

C68H72F24N6O8P4S4 — CID 23727492

About 2,5,8,11,28,31,34,37-octaoxa-18,21,44,45-tetrathia-14,25-diazahexacyclo[36.2.2.114,17.116,19.120,23.122,25]hexatetraconta-1(41),15,17(46),19,22(43),23,38(42),39-octaene;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

2,5,8,11,28,31,34,37-octaoxa-18,21,44,45-tetrathia-14,25-diazahexacyclo[36.2.2.114,17.116,19.120,23.122,25]hexatetraconta-1(41),15,17(46),19,22(43),23,38(42),39-octaene;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 23727492) has the molecular formula C68H72F24N6O8P4S4 and a molecular weight of 1809.47 g/mol. Its IUPAC name is 2,5,8,11,28,31,34,37-octaoxa-18,21,44,45-tetrathia-14,25-diazahexacyclo[36.2.2.114,17.116,19.120,23.122,25]hexatetraconta-1(41),15,17(46),19,22(43),23,38(42),39-octaene;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: 2,5,8,11,28,31,34,37-octaoxa-18,21,44,45-tetrathia-14,25-diazahexacyclo[36.2.2.114,17.116,19.120,23.122,25]hexatetraconta-1(41),15,17(46),19,22(43),23,38(42),39-octaene;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: 23727492
• Molecular Formula: C68H72F24N6O8P4S4
• Molecular Weight: 1809.47 g/mol
• Exact Mass: 1808.29
• IUPAC Name: 2,5,8,11,28,31,34,37-octaoxa-18,21,44,45-tetrathia-14,25-diazahexacyclo[36.2.2.114,17.116,19.120,23.122,25]hexatetraconta-1(41),15,17(46),19,22(43),23,38(42),39-octaene;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: 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.c1cc2ccc1OCCOCCOCCOCCn1cc3c(c1)SC(=C1Sc4cn(cc4S1)CCOCCOCCOCCO2)S3
• InChI: InChI=1S/C36H32N4.C32H40N2O8S4.4F6P/c1-2-30-4-3-29(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;1-2-26-4-3-25(1)41-19-17-39-15-13-37-11-9-35-7-5-33-21-27-28(22-33)44-31(43-27)32-45-29-23-34(24-30(29)46-32)6-8-36-10-12-38-14-16-40-18-20-42-26;4*1-7(2,3,4,5)6/h1-24H,25-28H2;1-4,21-24H,5-20H2;;;;/q+4;;4*-1
• InChIKey: VAQUTWURYGAHBP-UHFFFAOYSA-N
• XLogP: 24.29
• TPSA: 99.22 Ų
• H-Bond Acceptors: 14
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1809.47
LogP ≤ 5	24.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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 2,5,8,11,28,31,34,37-octaoxa-18,21,44,45-tetrathia-14,25-diazahexacyclo[36.2.2.114,17.116,19.120,23.122,25]hexatetraconta-1(41),15,17(46),19,22(43),23,38(42),39-octaene;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 2,5,8,11,28,31,34,37-octaoxa-18,21,44,45-tetrathia-14,25-diazahexacyclo[36.2.2.114,17.116,19.120,23.122,25]hexatetraconta-1(41),15,17(46),19,22(43),23,38(42),39-octaene;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 23727492) is 2,5,8,11,28,31,34,37-octaoxa-18,21,44,45-tetrathia-14,25-diazahexacyclo[36.2.2.114,17.116,19.120,23.122,25]hexatetraconta-1(41),15,17(46),19,22(43),23,38(42),39-octaene;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 2,5,8,11,28,31,34,37-octaoxa-18,21,44,45-tetrathia-14,25-diazahexacyclo[36.2.2.114,17.116,19.120,23.122,25]hexatetraconta-1(41),15,17(46),19,22(43),23,38(42),39-octaene;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 2,5,8,11,28,31,34,37-octaoxa-18,21,44,45-tetrathia-14,25-diazahexacyclo[36.2.2.114,17.116,19.120,23.122,25]hexatetraconta-1(41),15,17(46),19,22(43),23,38(42),39-octaene;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 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.c1cc2ccc1OCCOCCOCCOCCn1cc3c(c1)SC(=C1Sc4cn(cc4S1)CCOCCOCCOCCO2)S3.

What is the InChIKey of 2,5,8,11,28,31,34,37-octaoxa-18,21,44,45-tetrathia-14,25-diazahexacyclo[36.2.2.114,17.116,19.120,23.122,25]hexatetraconta-1(41),15,17(46),19,22(43),23,38(42),39-octaene;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 VAQUTWURYGAHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N4.C32H40N2O8S4.4F6P/c1-2-30-4-3-29(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;1-2-26-4-3-25(1)41-19-17-39-15-13-37-11-9-35-7-5-33-21-27-28(22-33)44-31(43-27)32-45-29-23-34(24-30(29)46-32)6-8-36-10-12-38-14-16-40-18-20-42-26;4*1-7(2,3,4,5)6/h1-24H,25-28H2;1-4,21-24H,5-20H2;;;;/q+4;;4*-1.

What are the key properties of 2,5,8,11,28,31,34,37-octaoxa-18,21,44,45-tetrathia-14,25-diazahexacyclo[36.2.2.114,17.116,19.120,23.122,25]hexatetraconta-1(41),15,17(46),19,22(43),23,38(42),39-octaene;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?

2,5,8,11,28,31,34,37-octaoxa-18,21,44,45-tetrathia-14,25-diazahexacyclo[36.2.2.114,17.116,19.120,23.122,25]hexatetraconta-1(41),15,17(46),19,22(43),23,38(42),39-octaene;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 1809.47 g/mol, XLogP of 24.29, 0 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5,8,11,28,31,34,37-octaoxa-18,21,44,45-tetrathia-14,25-diazahexacyclo[36.2.2.114,17.116,19.120,23.122,25]hexatetraconta-1(41),15,17(46),19,22(43),23,38(42),39-octaene;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 23727492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).