bis(acetonitrile);bis(5-[4-[1-(4-carboxybutyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]pentanoic 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;tetrahexafluorophosphate

C80H102F24N6O18P4 — CID 139175781

IUPACbis(acetonitrile);bis(5-[4-[1-(4-carboxybutyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]pentanoic 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;tetrahexafluorophosphate
SMILESCC#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.O=C(O)CCCC[n+]1ccc(-c2cc[n+](CCCCC(=O)O)cc2)cc1.O=C(O)CCCC[n+]1ccc(-c2cc[n+](CCCCC(=O)O)cc2)cc1.c1cc2c3cccc(c3c1)OCCOCCOCCOCCOc1cccc3c(cccc13)OCCOCCOCCOCCO2
InChIInChI=1S/C36H44O10.2C20H24N2O4.2C2H3N.4F6P/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;2*23-19(24)5-1-3-11-21-13-7-17(8-14-21)18-9-15-22(16-10-18)12-4-2-6-20(25)26;2*1-2-3;4*1-7(2,3,4,5)6/h1-12H,13-28H2;2*7-10,13-16H,1-6,11-12H2;2*1H3;;;;/q;;;;;4*-1/p+4
InChIKeyZFXGBOXFCMKGCQ-UHFFFAOYSA-R
MW2015.57 g/mol
LogP24.79
Rot. Bonds22

About bis(acetonitrile);bis(5-[4-[1-(4-carboxybutyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]pentanoic 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;tetrahexafluorophosphate

bis(acetonitrile);bis(5-[4-[1-(4-carboxybutyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]pentanoic 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;tetrahexafluorophosphate (PubChem CID 139175781) has the molecular formula C80H102F24N6O18P4 and a molecular weight of 2015.57 g/mol. Its IUPAC name is bis(acetonitrile);bis(5-[4-[1-(4-carboxybutyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]pentanoic 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;tetrahexafluorophosphate.

Molecular Properties

Compound Namebis(acetonitrile);bis(5-[4-[1-(4-carboxybutyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]pentanoic 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;tetrahexafluorophosphate
PubChem CID139175781
Molecular FormulaC80H102F24N6O18P4
Molecular Weight2015.57 g/mol
Exact Mass2014.58
IUPAC Namebis(acetonitrile);bis(5-[4-[1-(4-carboxybutyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]pentanoic 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;tetrahexafluorophosphate
SMILESCC#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.O=C(O)CCCC[n+]1ccc(-c2cc[n+](CCCCC(=O)O)cc2)cc1.O=C(O)CCCC[n+]1ccc(-c2cc[n+](CCCCC(=O)O)cc2)cc1.c1cc2c3cccc(c3c1)OCCOCCOCCOCCOc1cccc3c(cccc13)OCCOCCOCCOCCO2
InChIInChI=1S/C36H44O10.2C20H24N2O4.2C2H3N.4F6P/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;2*23-19(24)5-1-3-11-21-13-7-17(8-14-21)18-9-15-22(16-10-18)12-4-2-6-20(25)26;2*1-2-3;4*1-7(2,3,4,5)6/h1-12H,13-28H2;2*7-10,13-16H,1-6,11-12H2;2*1H3;;;;/q;;;;;4*-1/p+4
InChIKeyZFXGBOXFCMKGCQ-UHFFFAOYSA-R
XLogP24.79
TPSA304.60 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002015.57
LogP ≤ 524.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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'}

Analyze bis(acetonitrile);bis(5-[4-[1-(4-carboxybutyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]pentanoic 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;tetrahexafluorophosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(acetonitrile);bis(5-[4-[1-(4-carboxybutyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]pentanoic 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;tetrahexafluorophosphate?
The IUPAC name of bis(acetonitrile);bis(5-[4-[1-(4-carboxybutyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]pentanoic 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;tetrahexafluorophosphate (CID 139175781) is bis(acetonitrile);bis(5-[4-[1-(4-carboxybutyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]pentanoic 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;tetrahexafluorophosphate.
What is the SMILES notation for bis(acetonitrile);bis(5-[4-[1-(4-carboxybutyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]pentanoic 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;tetrahexafluorophosphate?
The canonical SMILES for bis(acetonitrile);bis(5-[4-[1-(4-carboxybutyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]pentanoic 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;tetrahexafluorophosphate is 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.O=C(O)CCCC[n+]1ccc(-c2cc[n+](CCCCC(=O)O)cc2)cc1.O=C(O)CCCC[n+]1ccc(-c2cc[n+](CCCCC(=O)O)cc2)cc1.c1cc2c3cccc(c3c1)OCCOCCOCCOCCOc1cccc3c(cccc13)OCCOCCOCCOCCO2.
What is the InChIKey of bis(acetonitrile);bis(5-[4-[1-(4-carboxybutyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]pentanoic 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;tetrahexafluorophosphate?
The InChIKey is ZFXGBOXFCMKGCQ-UHFFFAOYSA-R. The full InChI is InChI=1S/C36H44O10.2C20H24N2O4.2C2H3N.4F6P/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;2*23-19(24)5-1-3-11-21-13-7-17(8-14-21)18-9-15-22(16-10-18)12-4-2-6-20(25)26;2*1-2-3;4*1-7(2,3,4,5)6/h1-12H,13-28H2;2*7-10,13-16H,1-6,11-12H2;2*1H3;;;;/q;;;;;4*-1/p+4.
What are the key properties of bis(acetonitrile);bis(5-[4-[1-(4-carboxybutyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]pentanoic 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;tetrahexafluorophosphate?
bis(acetonitrile);bis(5-[4-[1-(4-carboxybutyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]pentanoic 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;tetrahexafluorophosphate has a molecular weight of 2015.57 g/mol, XLogP of 24.79, 22 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(acetonitrile);bis(5-[4-[1-(4-carboxybutyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]pentanoic 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;tetrahexafluorophosphate is sourced from PubChem (CID 139175781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).