1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;11-phenyl-5,17,24,27,30,33,36,39,42,45,48,51-dodecaoxa-11λ5-phosphahexacyclo[19.17.13.26,9.213,16.13,37.119,23]heptapentaconta-1(38),2,6(57),7,9(56),13(55),14,16(54),19,21,23(53),37(52)-dodecaene 11-oxide;dihexafluorophosphate

C62H73F12N2O13P3 — CID 139185849

IUPAC1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;11-phenyl-5,17,24,27,30,33,36,39,42,45,48,51-dodecaoxa-11λ5-phosphahexacyclo[19.17.13.26,9.213,16.13,37.119,23]heptapentaconta-1(38),2,6(57),7,9(56),13(55),14,16(54),19,21,23(53),37(52)-dodecaene 11-oxide;dihexafluorophosphate
SMILESC[n+]1ccc(-c2cc[n+](C)cc2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O=P1(c2ccccc2)Cc2ccc(cc2)OCc2cc3cc(c2)OCCOCCOCCOCCOc2cc(cc(c2)OCCOCCOCCOCCO3)COc2ccc(cc2)C1
InChIInChI=1S/C50H59O13P.C12H14N2.2F6P/c51-64(50-4-2-1-3-5-50)38-40-6-10-44(11-7-40)62-36-42-30-46-34-47(31-42)59-27-23-55-19-15-53-17-21-57-25-29-61-49-33-43(37-63-45-12-8-41(39-64)9-13-45)32-48(35-49)60-28-24-56-20-16-52-14-18-54-22-26-58-46;1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12;2*1-7(2,3,4,5)6/h1-13,30-35H,14-29,36-39H2;3-10H,1-2H3;;/q;+2;2*-1
InChIKeyLHSOFUDUUJEKSL-UHFFFAOYSA-N
MW1375.16 g/mol
LogP15.64
Rot. Bonds2

About 1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;11-phenyl-5,17,24,27,30,33,36,39,42,45,48,51-dodecaoxa-11λ5-phosphahexacyclo[19.17.13.26,9.213,16.13,37.119,23]heptapentaconta-1(38),2,6(57),7,9(56),13(55),14,16(54),19,21,23(53),37(52)-dodecaene 11-oxide;dihexafluorophosphate

1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;11-phenyl-5,17,24,27,30,33,36,39,42,45,48,51-dodecaoxa-11λ5-phosphahexacyclo[19.17.13.26,9.213,16.13,37.119,23]heptapentaconta-1(38),2,6(57),7,9(56),13(55),14,16(54),19,21,23(53),37(52)-dodecaene 11-oxide;dihexafluorophosphate (PubChem CID 139185849) has the molecular formula C62H73F12N2O13P3 and a molecular weight of 1375.16 g/mol. Its IUPAC name is 1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;11-phenyl-5,17,24,27,30,33,36,39,42,45,48,51-dodecaoxa-11λ5-phosphahexacyclo[19.17.13.26,9.213,16.13,37.119,23]heptapentaconta-1(38),2,6(57),7,9(56),13(55),14,16(54),19,21,23(53),37(52)-dodecaene 11-oxide;dihexafluorophosphate.

Molecular Properties

Compound Name1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;11-phenyl-5,17,24,27,30,33,36,39,42,45,48,51-dodecaoxa-11λ5-phosphahexacyclo[19.17.13.26,9.213,16.13,37.119,23]heptapentaconta-1(38),2,6(57),7,9(56),13(55),14,16(54),19,21,23(53),37(52)-dodecaene 11-oxide;dihexafluorophosphate
PubChem CID139185849
Molecular FormulaC62H73F12N2O13P3
Molecular Weight1375.16 g/mol
Exact Mass1374.41
IUPAC Name1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;11-phenyl-5,17,24,27,30,33,36,39,42,45,48,51-dodecaoxa-11λ5-phosphahexacyclo[19.17.13.26,9.213,16.13,37.119,23]heptapentaconta-1(38),2,6(57),7,9(56),13(55),14,16(54),19,21,23(53),37(52)-dodecaene 11-oxide;dihexafluorophosphate
SMILESC[n+]1ccc(-c2cc[n+](C)cc2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O=P1(c2ccccc2)Cc2ccc(cc2)OCc2cc3cc(c2)OCCOCCOCCOCCOc2cc(cc(c2)OCCOCCOCCOCCO3)COc2ccc(cc2)C1
InChIInChI=1S/C50H59O13P.C12H14N2.2F6P/c51-64(50-4-2-1-3-5-50)38-40-6-10-44(11-7-40)62-36-42-30-46-34-47(31-42)59-27-23-55-19-15-53-17-21-57-25-29-61-49-33-43(37-63-45-12-8-41(39-64)9-13-45)32-48(35-49)60-28-24-56-20-16-52-14-18-54-22-26-58-46;1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12;2*1-7(2,3,4,5)6/h1-13,30-35H,14-29,36-39H2;3-10H,1-2H3;;/q;+2;2*-1
InChIKeyLHSOFUDUUJEKSL-UHFFFAOYSA-N
XLogP15.64
TPSA135.59 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds2
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001375.16
LogP ≤ 515.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;11-phenyl-5,17,24,27,30,33,36,39,42,45,48,51-dodecaoxa-11λ5-phosphahexacyclo[19.17.13.26,9.213,16.13,37.119,23]heptapentaconta-1(38),2,6(57),7,9(56),13(55),14,16(54),19,21,23(53),37(52)-dodecaene 11-oxide;dihexafluorophosphate with MolForge

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4,9,14,19,24,26,28,30,32,34-Decakis(2-methoxyethoxy)hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate
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CID 139190569
4,7,10,13,19,22,25,28,32,39-Decaoxatetracyclo[14.14.10.13,29.114,18]dotetraconta-1,3(41),14(42),15,17,29-hexaen-34,36-diyne;1-[(3,5-ditert-butylphenyl)methyl]-4-[1-[(3,5-ditert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium;dihexafluorophosphate;hydrate
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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;11-phenyl-5,17,24,27,30,33,36,39,42,45,48,51-dodecaoxa-11λ5-phosphahexacyclo[19.17.13.26,9.213,16.13,37.119,23]heptapentaconta-1(38),2,6(57),7,9(56),13(55),14,16(54),19,21,23(53),37(52)-dodecaene 11-oxide;dihexafluorophosphate?
The IUPAC name of 1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;11-phenyl-5,17,24,27,30,33,36,39,42,45,48,51-dodecaoxa-11λ5-phosphahexacyclo[19.17.13.26,9.213,16.13,37.119,23]heptapentaconta-1(38),2,6(57),7,9(56),13(55),14,16(54),19,21,23(53),37(52)-dodecaene 11-oxide;dihexafluorophosphate (CID 139185849) is 1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;11-phenyl-5,17,24,27,30,33,36,39,42,45,48,51-dodecaoxa-11λ5-phosphahexacyclo[19.17.13.26,9.213,16.13,37.119,23]heptapentaconta-1(38),2,6(57),7,9(56),13(55),14,16(54),19,21,23(53),37(52)-dodecaene 11-oxide;dihexafluorophosphate.
What is the SMILES notation for 1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;11-phenyl-5,17,24,27,30,33,36,39,42,45,48,51-dodecaoxa-11λ5-phosphahexacyclo[19.17.13.26,9.213,16.13,37.119,23]heptapentaconta-1(38),2,6(57),7,9(56),13(55),14,16(54),19,21,23(53),37(52)-dodecaene 11-oxide;dihexafluorophosphate?
The canonical SMILES for 1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;11-phenyl-5,17,24,27,30,33,36,39,42,45,48,51-dodecaoxa-11λ5-phosphahexacyclo[19.17.13.26,9.213,16.13,37.119,23]heptapentaconta-1(38),2,6(57),7,9(56),13(55),14,16(54),19,21,23(53),37(52)-dodecaene 11-oxide;dihexafluorophosphate is C[n+]1ccc(-c2cc[n+](C)cc2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O=P1(c2ccccc2)Cc2ccc(cc2)OCc2cc3cc(c2)OCCOCCOCCOCCOc2cc(cc(c2)OCCOCCOCCOCCO3)COc2ccc(cc2)C1.
What is the InChIKey of 1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;11-phenyl-5,17,24,27,30,33,36,39,42,45,48,51-dodecaoxa-11λ5-phosphahexacyclo[19.17.13.26,9.213,16.13,37.119,23]heptapentaconta-1(38),2,6(57),7,9(56),13(55),14,16(54),19,21,23(53),37(52)-dodecaene 11-oxide;dihexafluorophosphate?
The InChIKey is LHSOFUDUUJEKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H59O13P.C12H14N2.2F6P/c51-64(50-4-2-1-3-5-50)38-40-6-10-44(11-7-40)62-36-42-30-46-34-47(31-42)59-27-23-55-19-15-53-17-21-57-25-29-61-49-33-43(37-63-45-12-8-41(39-64)9-13-45)32-48(35-49)60-28-24-56-20-16-52-14-18-54-22-26-58-46;1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12;2*1-7(2,3,4,5)6/h1-13,30-35H,14-29,36-39H2;3-10H,1-2H3;;/q;+2;2*-1.
What are the key properties of 1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;11-phenyl-5,17,24,27,30,33,36,39,42,45,48,51-dodecaoxa-11λ5-phosphahexacyclo[19.17.13.26,9.213,16.13,37.119,23]heptapentaconta-1(38),2,6(57),7,9(56),13(55),14,16(54),19,21,23(53),37(52)-dodecaene 11-oxide;dihexafluorophosphate?
1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;11-phenyl-5,17,24,27,30,33,36,39,42,45,48,51-dodecaoxa-11λ5-phosphahexacyclo[19.17.13.26,9.213,16.13,37.119,23]heptapentaconta-1(38),2,6(57),7,9(56),13(55),14,16(54),19,21,23(53),37(52)-dodecaene 11-oxide;dihexafluorophosphate has a molecular weight of 1375.16 g/mol, XLogP of 15.64, 2 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;11-phenyl-5,17,24,27,30,33,36,39,42,45,48,51-dodecaoxa-11λ5-phosphahexacyclo[19.17.13.26,9.213,16.13,37.119,23]heptapentaconta-1(38),2,6(57),7,9(56),13(55),14,16(54),19,21,23(53),37(52)-dodecaene 11-oxide;dihexafluorophosphate is sourced from PubChem (CID 139185849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).