octakis(acetonitrile);6,9,12,15,18,29,32,35,38,41-decaoxapentacyclo[40.4.0.05,46.019,24.023,28]hexatetraconta-1(46),2,4,19,21,23,25,27,42,44-decaene;3,18,25,40-tetrazoniaundecacyclo[40.2.2.23,6.27,10.211,14.215,18.220,23.225,28.229,32.233,36.237,40]tetrahexaconta-1(44),3(64),4,6(63),7(62),8,10(61),11(60),12,14(59),15(58),16,18(57),20(56),21,23(55),25,27,29,31,33,35,37,39,42,45,47,49,51,53-triacontaene;tetrahexafluorophosphate

C112H116F24N12O10P4 — CID 139122393

About octakis(acetonitrile);6,9,12,15,18,29,32,35,38,41-decaoxapentacyclo[40.4.0.05,46.019,24.023,28]hexatetraconta-1(46),2,4,19,21,23,25,27,42,44-decaene;3,18,25,40-tetrazoniaundecacyclo[40.2.2.23,6.27,10.211,14.215,18.220,23.225,28.229,32.233,36.237,40]tetrahexaconta-1(44),3(64),4,6(63),7(62),8,10(61),11(60),12,14(59),15(58),16,18(57),20(56),21,23(55),25,27,29,31,33,35,37,39,42,45,47,49,51,53-triacontaene;tetrahexafluorophosphate

octakis(acetonitrile);6,9,12,15,18,29,32,35,38,41-decaoxapentacyclo[40.4.0.05,46.019,24.023,28]hexatetraconta-1(46),2,4,19,21,23,25,27,42,44-decaene;3,18,25,40-tetrazoniaundecacyclo[40.2.2.23,6.27,10.211,14.215,18.220,23.225,28.229,32.233,36.237,40]tetrahexaconta-1(44),3(64),4,6(63),7(62),8,10(61),11(60),12,14(59),15(58),16,18(57),20(56),21,23(55),25,27,29,31,33,35,37,39,42,45,47,49,51,53-triacontaene;tetrahexafluorophosphate (PubChem CID 139122393) has the molecular formula C112H116F24N12O10P4 and a molecular weight of 2370.08 g/mol. Its IUPAC name is octakis(acetonitrile);6,9,12,15,18,29,32,35,38,41-decaoxapentacyclo[40.4.0.05,46.019,24.023,28]hexatetraconta-1(46),2,4,19,21,23,25,27,42,44-decaene;3,18,25,40-tetrazoniaundecacyclo[40.2.2.23,6.27,10.211,14.215,18.220,23.225,28.229,32.233,36.237,40]tetrahexaconta-1(44),3(64),4,6(63),7(62),8,10(61),11(60),12,14(59),15(58),16,18(57),20(56),21,23(55),25,27,29,31,33,35,37,39,42,45,47,49,51,53-triacontaene;tetrahexafluorophosphate.

Molecular Properties

• Compound Name: octakis(acetonitrile);6,9,12,15,18,29,32,35,38,41-decaoxapentacyclo[40.4.0.05,46.019,24.023,28]hexatetraconta-1(46),2,4,19,21,23,25,27,42,44-decaene;3,18,25,40-tetrazoniaundecacyclo[40.2.2.23,6.27,10.211,14.215,18.220,23.225,28.229,32.233,36.237,40]tetrahexaconta-1(44),3(64),4,6(63),7(62),8,10(61),11(60),12,14(59),15(58),16,18(57),20(56),21,23(55),25,27,29,31,33,35,37,39,42,45,47,49,51,53-triacontaene;tetrahexafluorophosphate
• PubChem CID: 139122393
• Molecular Formula: C112H116F24N12O10P4
• Molecular Weight: 2370.08 g/mol
• Exact Mass: 2368.75
• IUPAC Name: octakis(acetonitrile);6,9,12,15,18,29,32,35,38,41-decaoxapentacyclo[40.4.0.05,46.019,24.023,28]hexatetraconta-1(46),2,4,19,21,23,25,27,42,44-decaene;3,18,25,40-tetrazoniaundecacyclo[40.2.2.23,6.27,10.211,14.215,18.220,23.225,28.229,32.233,36.237,40]tetrahexaconta-1(44),3(64),4,6(63),7(62),8,10(61),11(60),12,14(59),15(58),16,18(57),20(56),21,23(55),25,27,29,31,33,35,37,39,42,45,47,49,51,53-triacontaene;tetrahexafluorophosphate
• SMILES: CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.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)OCCOCCOCCOCCOc1cccc3c(cccc13)OCCOCCOCCOCCO2.c1cc2ccc1C[n+]1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)-c1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)-c1cc[n+](cc1)C2
• InChI: InChI=1S/C60H48N4.C36H44O10.8C2H3N.4F6P/c1-2-46-4-3-45(1)41-61-33-25-57(26-34-61)53-17-9-49(10-18-53)51-13-21-55(22-14-51)59-29-37-63(38-30-59)43-47-5-7-48(8-6-47)44-64-39-31-60(32-40-64)56-23-15-52(16-24-56)50-11-19-54(20-12-50)58-27-35-62(42-46)36-28-58;1-5-29-30-6-2-10-34(29)44-26-22-40-18-14-38-16-20-42-24-28-46-36-12-4-7-31-32(36)8-3-11-35(31)45-27-23-41-19-15-37-13-17-39-21-25-43-33(30)9-1;8*1-2-3;4*1-7(2,3,4,5)6/h1-40H,41-44H2;1-12H,13-28H2;8*1H3;;;;/q+4;;;;;;;;;;4*-1
• InChIKey: YMIDEEWOBHKELU-UHFFFAOYSA-N
• XLogP: 34.44
• TPSA: 298.14 Ų
• H-Bond Acceptors: 18
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2370.08
LogP ≤ 5	34.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

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 octakis(acetonitrile);6,9,12,15,18,29,32,35,38,41-decaoxapentacyclo[40.4.0.05,46.019,24.023,28]hexatetraconta-1(46),2,4,19,21,23,25,27,42,44-decaene;3,18,25,40-tetrazoniaundecacyclo[40.2.2.23,6.27,10.211,14.215,18.220,23.225,28.229,32.233,36.237,40]tetrahexaconta-1(44),3(64),4,6(63),7(62),8,10(61),11(60),12,14(59),15(58),16,18(57),20(56),21,23(55),25,27,29,31,33,35,37,39,42,45,47,49,51,53-triacontaene;tetrahexafluorophosphate?

The IUPAC name of octakis(acetonitrile);6,9,12,15,18,29,32,35,38,41-decaoxapentacyclo[40.4.0.05,46.019,24.023,28]hexatetraconta-1(46),2,4,19,21,23,25,27,42,44-decaene;3,18,25,40-tetrazoniaundecacyclo[40.2.2.23,6.27,10.211,14.215,18.220,23.225,28.229,32.233,36.237,40]tetrahexaconta-1(44),3(64),4,6(63),7(62),8,10(61),11(60),12,14(59),15(58),16,18(57),20(56),21,23(55),25,27,29,31,33,35,37,39,42,45,47,49,51,53-triacontaene;tetrahexafluorophosphate (CID 139122393) is octakis(acetonitrile);6,9,12,15,18,29,32,35,38,41-decaoxapentacyclo[40.4.0.05,46.019,24.023,28]hexatetraconta-1(46),2,4,19,21,23,25,27,42,44-decaene;3,18,25,40-tetrazoniaundecacyclo[40.2.2.23,6.27,10.211,14.215,18.220,23.225,28.229,32.233,36.237,40]tetrahexaconta-1(44),3(64),4,6(63),7(62),8,10(61),11(60),12,14(59),15(58),16,18(57),20(56),21,23(55),25,27,29,31,33,35,37,39,42,45,47,49,51,53-triacontaene;tetrahexafluorophosphate.

What is the SMILES notation for octakis(acetonitrile);6,9,12,15,18,29,32,35,38,41-decaoxapentacyclo[40.4.0.05,46.019,24.023,28]hexatetraconta-1(46),2,4,19,21,23,25,27,42,44-decaene;3,18,25,40-tetrazoniaundecacyclo[40.2.2.23,6.27,10.211,14.215,18.220,23.225,28.229,32.233,36.237,40]tetrahexaconta-1(44),3(64),4,6(63),7(62),8,10(61),11(60),12,14(59),15(58),16,18(57),20(56),21,23(55),25,27,29,31,33,35,37,39,42,45,47,49,51,53-triacontaene;tetrahexafluorophosphate?

The canonical SMILES for octakis(acetonitrile);6,9,12,15,18,29,32,35,38,41-decaoxapentacyclo[40.4.0.05,46.019,24.023,28]hexatetraconta-1(46),2,4,19,21,23,25,27,42,44-decaene;3,18,25,40-tetrazoniaundecacyclo[40.2.2.23,6.27,10.211,14.215,18.220,23.225,28.229,32.233,36.237,40]tetrahexaconta-1(44),3(64),4,6(63),7(62),8,10(61),11(60),12,14(59),15(58),16,18(57),20(56),21,23(55),25,27,29,31,33,35,37,39,42,45,47,49,51,53-triacontaene;tetrahexafluorophosphate is CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.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)OCCOCCOCCOCCOc1cccc3c(cccc13)OCCOCCOCCOCCO2.c1cc2ccc1C[n+]1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)-c1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)-c1cc[n+](cc1)C2.

What is the InChIKey of octakis(acetonitrile);6,9,12,15,18,29,32,35,38,41-decaoxapentacyclo[40.4.0.05,46.019,24.023,28]hexatetraconta-1(46),2,4,19,21,23,25,27,42,44-decaene;3,18,25,40-tetrazoniaundecacyclo[40.2.2.23,6.27,10.211,14.215,18.220,23.225,28.229,32.233,36.237,40]tetrahexaconta-1(44),3(64),4,6(63),7(62),8,10(61),11(60),12,14(59),15(58),16,18(57),20(56),21,23(55),25,27,29,31,33,35,37,39,42,45,47,49,51,53-triacontaene;tetrahexafluorophosphate?

The InChIKey is YMIDEEWOBHKELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H48N4.C36H44O10.8C2H3N.4F6P/c1-2-46-4-3-45(1)41-61-33-25-57(26-34-61)53-17-9-49(10-18-53)51-13-21-55(22-14-51)59-29-37-63(38-30-59)43-47-5-7-48(8-6-47)44-64-39-31-60(32-40-64)56-23-15-52(16-24-56)50-11-19-54(20-12-50)58-27-35-62(42-46)36-28-58;1-5-29-30-6-2-10-34(29)44-26-22-40-18-14-38-16-20-42-24-28-46-36-12-4-7-31-32(36)8-3-11-35(31)45-27-23-41-19-15-37-13-17-39-21-25-43-33(30)9-1;8*1-2-3;4*1-7(2,3,4,5)6/h1-40H,41-44H2;1-12H,13-28H2;8*1H3;;;;/q+4;;;;;;;;;;4*-1.

What are the key properties of octakis(acetonitrile);6,9,12,15,18,29,32,35,38,41-decaoxapentacyclo[40.4.0.05,46.019,24.023,28]hexatetraconta-1(46),2,4,19,21,23,25,27,42,44-decaene;3,18,25,40-tetrazoniaundecacyclo[40.2.2.23,6.27,10.211,14.215,18.220,23.225,28.229,32.233,36.237,40]tetrahexaconta-1(44),3(64),4,6(63),7(62),8,10(61),11(60),12,14(59),15(58),16,18(57),20(56),21,23(55),25,27,29,31,33,35,37,39,42,45,47,49,51,53-triacontaene;tetrahexafluorophosphate?

octakis(acetonitrile);6,9,12,15,18,29,32,35,38,41-decaoxapentacyclo[40.4.0.05,46.019,24.023,28]hexatetraconta-1(46),2,4,19,21,23,25,27,42,44-decaene;3,18,25,40-tetrazoniaundecacyclo[40.2.2.23,6.27,10.211,14.215,18.220,23.225,28.229,32.233,36.237,40]tetrahexaconta-1(44),3(64),4,6(63),7(62),8,10(61),11(60),12,14(59),15(58),16,18(57),20(56),21,23(55),25,27,29,31,33,35,37,39,42,45,47,49,51,53-triacontaene;tetrahexafluorophosphate has a molecular weight of 2370.08 g/mol, XLogP of 34.44, 0 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for octakis(acetonitrile);6,9,12,15,18,29,32,35,38,41-decaoxapentacyclo[40.4.0.05,46.019,24.023,28]hexatetraconta-1(46),2,4,19,21,23,25,27,42,44-decaene;3,18,25,40-tetrazoniaundecacyclo[40.2.2.23,6.27,10.211,14.215,18.220,23.225,28.229,32.233,36.237,40]tetrahexaconta-1(44),3(64),4,6(63),7(62),8,10(61),11(60),12,14(59),15(58),16,18(57),20(56),21,23(55),25,27,29,31,33,35,37,39,42,45,47,49,51,53-triacontaene;tetrahexafluorophosphate is sourced from PubChem (CID 139122393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).