4,7,10,13,16,22,25,28,31,34,38,46-dodecaoxa-48-azapentacyclo[17.17.11.13,35.117,21.140,44]pentaconta-1,3(49),17(50),18,20,35,40(48),41,43-nonaene-39,45-dione;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;tris(propan-2-one);dihexafluorophosphate

C58H77F12N3O17P2 — CID 139089427

IUPAC4,7,10,13,16,22,25,28,31,34,38,46-dodecaoxa-48-azapentacyclo[17.17.11.13,35.117,21.140,44]pentaconta-1,3(49),17(50),18,20,35,40(48),41,43-nonaene-39,45-dione;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;tris(propan-2-one);dihexafluorophosphate
SMILESCC(C)=O.CC(C)=O.CC(C)=O.C[n+]1ccc(-c2cc[n+](C)cc2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O=C1OCc2cc3cc(c2)OCCOCCOCCOCCOc2cc(cc(c2)OCCOCCOCCOCCO3)COC(=O)c2cccc1n2
InChIInChI=1S/C37H45NO14.C12H14N2.3C3H6O.2F6P/c39-36-34-2-1-3-35(38-34)37(40)52-27-29-22-32-25-33(23-29)50-19-15-46-11-7-42-5-9-44-13-17-48-31-21-28(26-51-36)20-30(24-31)47-16-12-43-8-4-41-6-10-45-14-18-49-32;1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12;3*1-3(2)4;2*1-7(2,3,4,5)6/h1-3,20-25H,4-19,26-27H2;3-10H,1-2H3;3*1-2H3;;/q;+2;;;;2*-1
InChIKeyUPBVGTZIFMXEJL-UHFFFAOYSA-N
MW1378.18 g/mol
LogP12.99
Rot. Bonds1

About 4,7,10,13,16,22,25,28,31,34,38,46-dodecaoxa-48-azapentacyclo[17.17.11.13,35.117,21.140,44]pentaconta-1,3(49),17(50),18,20,35,40(48),41,43-nonaene-39,45-dione;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;tris(propan-2-one);dihexafluorophosphate

4,7,10,13,16,22,25,28,31,34,38,46-dodecaoxa-48-azapentacyclo[17.17.11.13,35.117,21.140,44]pentaconta-1,3(49),17(50),18,20,35,40(48),41,43-nonaene-39,45-dione;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;tris(propan-2-one);dihexafluorophosphate (PubChem CID 139089427) has the molecular formula C58H77F12N3O17P2 and a molecular weight of 1378.18 g/mol. Its IUPAC name is 4,7,10,13,16,22,25,28,31,34,38,46-dodecaoxa-48-azapentacyclo[17.17.11.13,35.117,21.140,44]pentaconta-1,3(49),17(50),18,20,35,40(48),41,43-nonaene-39,45-dione;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;tris(propan-2-one);dihexafluorophosphate.

Molecular Properties

Compound Name4,7,10,13,16,22,25,28,31,34,38,46-dodecaoxa-48-azapentacyclo[17.17.11.13,35.117,21.140,44]pentaconta-1,3(49),17(50),18,20,35,40(48),41,43-nonaene-39,45-dione;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;tris(propan-2-one);dihexafluorophosphate
PubChem CID139089427
Molecular FormulaC58H77F12N3O17P2
Molecular Weight1378.18 g/mol
Exact Mass1377.45
IUPAC Name4,7,10,13,16,22,25,28,31,34,38,46-dodecaoxa-48-azapentacyclo[17.17.11.13,35.117,21.140,44]pentaconta-1,3(49),17(50),18,20,35,40(48),41,43-nonaene-39,45-dione;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;tris(propan-2-one);dihexafluorophosphate
SMILESCC(C)=O.CC(C)=O.CC(C)=O.C[n+]1ccc(-c2cc[n+](C)cc2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O=C1OCc2cc3cc(c2)OCCOCCOCCOCCOc2cc(cc(c2)OCCOCCOCCOCCO3)COC(=O)c2cccc1n2
InChIInChI=1S/C37H45NO14.C12H14N2.3C3H6O.2F6P/c39-36-34-2-1-3-35(38-34)37(40)52-27-29-22-32-25-33(23-29)50-19-15-46-11-7-42-5-9-44-13-17-48-31-21-28(26-51-36)20-30(24-31)47-16-12-43-8-4-41-6-10-45-14-18-49-32;1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12;3*1-3(2)4;2*1-7(2,3,4,5)6/h1-3,20-25H,4-19,26-27H2;3-10H,1-2H3;3*1-2H3;;/q;+2;;;;2*-1
InChIKeyUPBVGTZIFMXEJL-UHFFFAOYSA-N
XLogP12.99
TPSA216.76 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds1
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001378.18
LogP ≤ 512.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 4,7,10,13,16,22,25,28,31,34,38,46-dodecaoxa-48-azapentacyclo[17.17.11.13,35.117,21.140,44]pentaconta-1,3(49),17(50),18,20,35,40(48),41,43-nonaene-39,45-dione;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;tris(propan-2-one);dihexafluorophosphate with MolForge

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Related Compounds

Methyl 7-[(2-methyl-4-pyridinyl)methyl]-8-oxo-2-(pyridin-2-ylmethoxy)-5-(3,4,5-trimethoxyphenyl)-1,7-naphthyridine-6-carboxylate;hydrochloride
CID 45264572
7-(2-Methyl-pyridin-4-ylmethyl)-8-oxo-2-(pyridin-2-ylmethoxy)-5-(3,4,5-trimethoxy-phenyl)-7,8-dihydro-[1,7]naphthyridine-6-carboxylic acid methyl ester with 2moles of hydrochloride
CID 9894586
4,7,10,13,16,22,25,28,31,34,38,46-Dodecaoxa-48-azapentacyclo[17.17.11.13,35.117,21.140,44]pentaconta-1,3(49),17(50),18,20,35,40(48),41,43-nonaene-39,45-dione
CID 11377611
3,5-Bis(pyridin-2-ylmethoxy)benzoic acid
CID 101803600
[35-(Pyridine-2-carbonyloxymethyl)-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl pyridine-2-carboxylate
CID 101958798
Tris(1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium);bis(propan-2-one);bis([35-(pyridine-2-carbonyloxymethyl)-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl pyridine-2-carboxylate);hexahexafluorophosphate
CID 139037344
1-Methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;[35-(1,8-naphthyridine-2-carbonyloxymethyl)-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl 1,8-naphthyridine-2-carboxylate;dihexafluorophosphate
CID 139037345
acetonitrile;1-benzyl-4-[(E)-2-(1-benzylpyridin-1-ium-4-yl)ethenyl]pyridin-1-ium;5,8,11,14,21,24,27,30,34,42-decaoxa-44-azapentacyclo[16.14.11.136,40.04,31.015,20]tetratetraconta-1(32),2,4(31),15(20),16,18,36(44),37,39-nonaene-35,41-dione;dihexafluorophosphate
CID 139037534
4,7,10,13,16,22,25,28,31,34,38,46-dodecaoxa-48-azapentacyclo[17.17.11.13,35.117,21.140,44]pentaconta-1,3(49),17(50),18,20,35,40(48),41,43-nonaene-39,45-dione;1-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]pyridin-1-ium;propan-2-one;dihexafluorophosphate
CID 139037535
Dibenzo-24-crown-8-Based Cryptand/Paraquat [2]Catenane
CID 139037990
7,10-Diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene;5,8,11,14,17,24,27,30,33,36,40,48-dodecaoxa-50-azapentacyclo[19.17.11.142,46.04,37.018,23]pentaconta-1(38),2,4(37),18(23),19,21,42(50),43,45-nonaene-41,47-dione;dihexafluorophosphate
CID 139090881
7,10-Diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene;[35-(pyridine-2-carbonyloxymethyl)-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl pyridine-2-carboxylate;dihexafluorophosphate
CID 139182072

Frequently Asked Questions

What is the IUPAC name of 4,7,10,13,16,22,25,28,31,34,38,46-dodecaoxa-48-azapentacyclo[17.17.11.13,35.117,21.140,44]pentaconta-1,3(49),17(50),18,20,35,40(48),41,43-nonaene-39,45-dione;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;tris(propan-2-one);dihexafluorophosphate?
The IUPAC name of 4,7,10,13,16,22,25,28,31,34,38,46-dodecaoxa-48-azapentacyclo[17.17.11.13,35.117,21.140,44]pentaconta-1,3(49),17(50),18,20,35,40(48),41,43-nonaene-39,45-dione;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;tris(propan-2-one);dihexafluorophosphate (CID 139089427) is 4,7,10,13,16,22,25,28,31,34,38,46-dodecaoxa-48-azapentacyclo[17.17.11.13,35.117,21.140,44]pentaconta-1,3(49),17(50),18,20,35,40(48),41,43-nonaene-39,45-dione;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;tris(propan-2-one);dihexafluorophosphate.
What is the SMILES notation for 4,7,10,13,16,22,25,28,31,34,38,46-dodecaoxa-48-azapentacyclo[17.17.11.13,35.117,21.140,44]pentaconta-1,3(49),17(50),18,20,35,40(48),41,43-nonaene-39,45-dione;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;tris(propan-2-one);dihexafluorophosphate?
The canonical SMILES for 4,7,10,13,16,22,25,28,31,34,38,46-dodecaoxa-48-azapentacyclo[17.17.11.13,35.117,21.140,44]pentaconta-1,3(49),17(50),18,20,35,40(48),41,43-nonaene-39,45-dione;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;tris(propan-2-one);dihexafluorophosphate is CC(C)=O.CC(C)=O.CC(C)=O.C[n+]1ccc(-c2cc[n+](C)cc2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O=C1OCc2cc3cc(c2)OCCOCCOCCOCCOc2cc(cc(c2)OCCOCCOCCOCCO3)COC(=O)c2cccc1n2.
What is the InChIKey of 4,7,10,13,16,22,25,28,31,34,38,46-dodecaoxa-48-azapentacyclo[17.17.11.13,35.117,21.140,44]pentaconta-1,3(49),17(50),18,20,35,40(48),41,43-nonaene-39,45-dione;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;tris(propan-2-one);dihexafluorophosphate?
The InChIKey is UPBVGTZIFMXEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45NO14.C12H14N2.3C3H6O.2F6P/c39-36-34-2-1-3-35(38-34)37(40)52-27-29-22-32-25-33(23-29)50-19-15-46-11-7-42-5-9-44-13-17-48-31-21-28(26-51-36)20-30(24-31)47-16-12-43-8-4-41-6-10-45-14-18-49-32;1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12;3*1-3(2)4;2*1-7(2,3,4,5)6/h1-3,20-25H,4-19,26-27H2;3-10H,1-2H3;3*1-2H3;;/q;+2;;;;2*-1.
What are the key properties of 4,7,10,13,16,22,25,28,31,34,38,46-dodecaoxa-48-azapentacyclo[17.17.11.13,35.117,21.140,44]pentaconta-1,3(49),17(50),18,20,35,40(48),41,43-nonaene-39,45-dione;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;tris(propan-2-one);dihexafluorophosphate?
4,7,10,13,16,22,25,28,31,34,38,46-dodecaoxa-48-azapentacyclo[17.17.11.13,35.117,21.140,44]pentaconta-1,3(49),17(50),18,20,35,40(48),41,43-nonaene-39,45-dione;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;tris(propan-2-one);dihexafluorophosphate has a molecular weight of 1378.18 g/mol, XLogP of 12.99, 1 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,10,13,16,22,25,28,31,34,38,46-dodecaoxa-48-azapentacyclo[17.17.11.13,35.117,21.140,44]pentaconta-1,3(49),17(50),18,20,35,40(48),41,43-nonaene-39,45-dione;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;tris(propan-2-one);dihexafluorophosphate is sourced from PubChem (CID 139089427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).