10,13,16,19,30,33,36,39-octaoxa-3,46,47,50-tetrathia-7,42-diazaheptacyclo[42.2.1.12,5.14,7.142,45.020,25.024,29]pentaconta-1,4(49),5,20,22,24,26,28,43,45(48)-decaene;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

C72H74F24N6O8P4S4 — CID 23727529

About 10,13,16,19,30,33,36,39-octaoxa-3,46,47,50-tetrathia-7,42-diazaheptacyclo[42.2.1.12,5.14,7.142,45.020,25.024,29]pentaconta-1,4(49),5,20,22,24,26,28,43,45(48)-decaene;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

10,13,16,19,30,33,36,39-octaoxa-3,46,47,50-tetrathia-7,42-diazaheptacyclo[42.2.1.12,5.14,7.142,45.020,25.024,29]pentaconta-1,4(49),5,20,22,24,26,28,43,45(48)-decaene;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 23727529) has the molecular formula C72H74F24N6O8P4S4 and a molecular weight of 1859.53 g/mol. Its IUPAC name is 10,13,16,19,30,33,36,39-octaoxa-3,46,47,50-tetrathia-7,42-diazaheptacyclo[42.2.1.12,5.14,7.142,45.020,25.024,29]pentaconta-1,4(49),5,20,22,24,26,28,43,45(48)-decaene;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: 10,13,16,19,30,33,36,39-octaoxa-3,46,47,50-tetrathia-7,42-diazaheptacyclo[42.2.1.12,5.14,7.142,45.020,25.024,29]pentaconta-1,4(49),5,20,22,24,26,28,43,45(48)-decaene;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: 23727529
• Molecular Formula: C72H74F24N6O8P4S4
• Molecular Weight: 1859.53 g/mol
• Exact Mass: 1858.30
• IUPAC Name: 10,13,16,19,30,33,36,39-octaoxa-3,46,47,50-tetrathia-7,42-diazaheptacyclo[42.2.1.12,5.14,7.142,45.020,25.024,29]pentaconta-1,4(49),5,20,22,24,26,28,43,45(48)-decaene;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.c1cc2c3cccc(c3c1)OCCOCCOCCOCCn1cc3c(c1)SC(=C1Sc4cn(cc4S1)CCOCCOCCOCCO2)S3.c1cc2ccc1C[n+]1ccc(cc1)-c1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc(cc1)-c1cc[n+](cc1)C2
• InChI: InChI=1S/C36H32N4.C36H42N2O8S4.4F6P/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;1-3-27-28-4-2-6-30(27)46-22-20-44-18-16-42-14-12-40-10-8-38-25-33-34(26-38)50-36(49-33)35-47-31-23-37(24-32(31)48-35)7-9-39-11-13-41-15-17-43-19-21-45-29(28)5-1;4*1-7(2,3,4,5)6/h1-24H,25-28H2;1-6,23-26H,7-22H2;;;;/q+4;;4*-1
• InChIKey: WUZFVMSKRGFGKF-UHFFFAOYSA-N
• XLogP: 25.44
• TPSA: 99.22 Ų
• H-Bond Acceptors: 14
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1859.53
LogP ≤ 5	25.44
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 10,13,16,19,30,33,36,39-octaoxa-3,46,47,50-tetrathia-7,42-diazaheptacyclo[42.2.1.12,5.14,7.142,45.020,25.024,29]pentaconta-1,4(49),5,20,22,24,26,28,43,45(48)-decaene;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 10,13,16,19,30,33,36,39-octaoxa-3,46,47,50-tetrathia-7,42-diazaheptacyclo[42.2.1.12,5.14,7.142,45.020,25.024,29]pentaconta-1,4(49),5,20,22,24,26,28,43,45(48)-decaene;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 23727529) is 10,13,16,19,30,33,36,39-octaoxa-3,46,47,50-tetrathia-7,42-diazaheptacyclo[42.2.1.12,5.14,7.142,45.020,25.024,29]pentaconta-1,4(49),5,20,22,24,26,28,43,45(48)-decaene;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 10,13,16,19,30,33,36,39-octaoxa-3,46,47,50-tetrathia-7,42-diazaheptacyclo[42.2.1.12,5.14,7.142,45.020,25.024,29]pentaconta-1,4(49),5,20,22,24,26,28,43,45(48)-decaene;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 10,13,16,19,30,33,36,39-octaoxa-3,46,47,50-tetrathia-7,42-diazaheptacyclo[42.2.1.12,5.14,7.142,45.020,25.024,29]pentaconta-1,4(49),5,20,22,24,26,28,43,45(48)-decaene;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.c1cc2c3cccc(c3c1)OCCOCCOCCOCCn1cc3c(c1)SC(=C1Sc4cn(cc4S1)CCOCCOCCOCCO2)S3.c1cc2ccc1C[n+]1ccc(cc1)-c1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc(cc1)-c1cc[n+](cc1)C2.

What is the InChIKey of 10,13,16,19,30,33,36,39-octaoxa-3,46,47,50-tetrathia-7,42-diazaheptacyclo[42.2.1.12,5.14,7.142,45.020,25.024,29]pentaconta-1,4(49),5,20,22,24,26,28,43,45(48)-decaene;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 WUZFVMSKRGFGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N4.C36H42N2O8S4.4F6P/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;1-3-27-28-4-2-6-30(27)46-22-20-44-18-16-42-14-12-40-10-8-38-25-33-34(26-38)50-36(49-33)35-47-31-23-37(24-32(31)48-35)7-9-39-11-13-41-15-17-43-19-21-45-29(28)5-1;4*1-7(2,3,4,5)6/h1-24H,25-28H2;1-6,23-26H,7-22H2;;;;/q+4;;4*-1.

What are the key properties of 10,13,16,19,30,33,36,39-octaoxa-3,46,47,50-tetrathia-7,42-diazaheptacyclo[42.2.1.12,5.14,7.142,45.020,25.024,29]pentaconta-1,4(49),5,20,22,24,26,28,43,45(48)-decaene;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?

10,13,16,19,30,33,36,39-octaoxa-3,46,47,50-tetrathia-7,42-diazaheptacyclo[42.2.1.12,5.14,7.142,45.020,25.024,29]pentaconta-1,4(49),5,20,22,24,26,28,43,45(48)-decaene;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 1859.53 g/mol, XLogP of 25.44, 0 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 10,13,16,19,30,33,36,39-octaoxa-3,46,47,50-tetrathia-7,42-diazaheptacyclo[42.2.1.12,5.14,7.142,45.020,25.024,29]pentaconta-1,4(49),5,20,22,24,26,28,43,45(48)-decaene;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 23727529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).