tetrakis(acetonitrile);4-[4-[1-(3-carboxypropyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butanoic acid;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;dihexafluorophosphate

C62H78F12N6O14P2 — CID 139175783

About tetrakis(acetonitrile);4-[4-[1-(3-carboxypropyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butanoic acid;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;dihexafluorophosphate

tetrakis(acetonitrile);4-[4-[1-(3-carboxypropyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butanoic acid;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;dihexafluorophosphate (PubChem CID 139175783) has the molecular formula C62H78F12N6O14P2 and a molecular weight of 1421.26 g/mol. Its IUPAC name is tetrakis(acetonitrile);4-[4-[1-(3-carboxypropyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butanoic acid;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;dihexafluorophosphate.

Molecular Properties

• Compound Name: tetrakis(acetonitrile);4-[4-[1-(3-carboxypropyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butanoic acid;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;dihexafluorophosphate
• PubChem CID: 139175783
• Molecular Formula: C62H78F12N6O14P2
• Molecular Weight: 1421.26 g/mol
• Exact Mass: 1420.49
• IUPAC Name: tetrakis(acetonitrile);4-[4-[1-(3-carboxypropyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butanoic acid;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;dihexafluorophosphate
• SMILES: CC#N.CC#N.CC#N.CC#N.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O=C(O)CCC[n+]1ccc(-c2cc[n+](CCCC(=O)O)cc2)cc1.c1cc2c3cccc(c3c1)OCCOCCOCCOCCOc1cccc3c(cccc13)OCCOCCOCCOCCO2
• InChI: InChI=1S/C36H44O10.C18H20N2O4.4C2H3N.2F6P/c1-5-29-30-6-2-10-34(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;21-17(22)3-1-9-19-11-5-15(6-12-19)16-7-13-20(14-8-16)10-2-4-18(23)24;4*1-2-3;2*1-7(2,3,4,5)6/h1-12H,13-28H2;5-8,11-14H,1-4,9-10H2;4*1H3;;/q;;;;;;2*-1/p+2
• InChIKey: APAXLIYKKZLSQQ-UHFFFAOYSA-P
• XLogP: 15.86
• TPSA: 269.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1421.26
LogP ≤ 5	15.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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 tetrakis(acetonitrile);4-[4-[1-(3-carboxypropyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butanoic acid;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;dihexafluorophosphate?

The IUPAC name of tetrakis(acetonitrile);4-[4-[1-(3-carboxypropyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butanoic acid;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;dihexafluorophosphate (CID 139175783) is tetrakis(acetonitrile);4-[4-[1-(3-carboxypropyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butanoic acid;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;dihexafluorophosphate.

What is the SMILES notation for tetrakis(acetonitrile);4-[4-[1-(3-carboxypropyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butanoic acid;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;dihexafluorophosphate?

The canonical SMILES for tetrakis(acetonitrile);4-[4-[1-(3-carboxypropyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butanoic acid;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;dihexafluorophosphate is CC#N.CC#N.CC#N.CC#N.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O=C(O)CCC[n+]1ccc(-c2cc[n+](CCCC(=O)O)cc2)cc1.c1cc2c3cccc(c3c1)OCCOCCOCCOCCOc1cccc3c(cccc13)OCCOCCOCCOCCO2.

What is the InChIKey of tetrakis(acetonitrile);4-[4-[1-(3-carboxypropyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butanoic acid;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;dihexafluorophosphate?

The InChIKey is APAXLIYKKZLSQQ-UHFFFAOYSA-P. The full InChI is InChI=1S/C36H44O10.C18H20N2O4.4C2H3N.2F6P/c1-5-29-30-6-2-10-34(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;21-17(22)3-1-9-19-11-5-15(6-12-19)16-7-13-20(14-8-16)10-2-4-18(23)24;4*1-2-3;2*1-7(2,3,4,5)6/h1-12H,13-28H2;5-8,11-14H,1-4,9-10H2;4*1H3;;/q;;;;;;2*-1/p+2.

What are the key properties of tetrakis(acetonitrile);4-[4-[1-(3-carboxypropyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butanoic acid;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;dihexafluorophosphate?

tetrakis(acetonitrile);4-[4-[1-(3-carboxypropyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butanoic acid;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;dihexafluorophosphate has a molecular weight of 1421.26 g/mol, XLogP of 15.86, 9 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis(acetonitrile);4-[4-[1-(3-carboxypropyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butanoic acid;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;dihexafluorophosphate is sourced from PubChem (CID 139175783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).