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

C126H154F36N10O30P6 — CID 139037344

IUPACtris(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
SMILESCC(C)=O.CC(C)=O.C[n+]1ccc(-c2cc[n+](C)cc2)cc1.C[n+]1ccc(-c2cc[n+](C)cc2)cc1.C[n+]1ccc(-c2cc[n+](C)cc2)cc1.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.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O=C(OCc1cc2cc(c1)OCCOCCOCCOCCOc1cc(COC(=O)c3ccccn3)cc(c1)OCCOCCOCCOCCO2)c1ccccn1.O=C(OCc1cc2cc(c1)OCCOCCOCCOCCOc1cc(COC(=O)c3ccccn3)cc(c1)OCCOCCOCCOCCO2)c1ccccn1
InChIInChI=1S/2C42H50N2O14.3C12H14N2.2C3H6O.6F6P/c2*45-41(39-5-1-3-7-43-39)57-31-33-25-35-29-36(26-33)54-22-18-50-14-10-48-12-16-52-20-24-56-38-28-34(32-58-42(46)40-6-2-4-8-44-40)27-37(30-38)55-23-19-51-15-11-47-9-13-49-17-21-53-35;3*1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12;2*1-3(2)4;6*1-7(2,3,4,5)6/h2*1-8,25-30H,9-24,31-32H2;3*3-10H,1-2H3;2*1-2H3;;;;;;/q;;3*+2;;;6*-1
InChIKeyZIXFTFKBBFFLGR-UHFFFAOYSA-N
MW3158.43 g/mol
LogP33.53
Rot. Bonds15

About 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

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 (PubChem CID 139037344) has the molecular formula C126H154F36N10O30P6 and a molecular weight of 3158.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametris(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
PubChem CID139037344
Molecular FormulaC126H154F36N10O30P6
Molecular Weight3158.43 g/mol
Exact Mass3156.87
IUPAC Nametris(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
SMILESCC(C)=O.CC(C)=O.C[n+]1ccc(-c2cc[n+](C)cc2)cc1.C[n+]1ccc(-c2cc[n+](C)cc2)cc1.C[n+]1ccc(-c2cc[n+](C)cc2)cc1.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.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O=C(OCc1cc2cc(c1)OCCOCCOCCOCCOc1cc(COC(=O)c3ccccn3)cc(c1)OCCOCCOCCOCCO2)c1ccccn1.O=C(OCc1cc2cc(c1)OCCOCCOCCOCCOc1cc(COC(=O)c3ccccn3)cc(c1)OCCOCCOCCOCCO2)c1ccccn1
InChIInChI=1S/2C42H50N2O14.3C12H14N2.2C3H6O.6F6P/c2*45-41(39-5-1-3-7-43-39)57-31-33-25-35-29-36(26-33)54-22-18-50-14-10-48-12-16-52-20-24-56-38-28-34(32-58-42(46)40-6-2-4-8-44-40)27-37(30-38)55-23-19-51-15-11-47-9-13-49-17-21-53-35;3*1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12;2*1-3(2)4;6*1-7(2,3,4,5)6/h2*1-8,25-30H,9-24,31-32H2;3*3-10H,1-2H3;2*1-2H3;;;;;;/q;;3*+2;;;6*-1
InChIKeyZIXFTFKBBFFLGR-UHFFFAOYSA-N
XLogP33.53
TPSA398.78 Ų
H-Bond Donors
H-Bond Acceptors34
Rotatable Bonds15
Heavy Atoms208
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003158.43
LogP ≤ 533.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[3,5-Bis(phenylmethoxy)phenyl]methyl]-4-[1-[[3,5-bis(phenylmethoxy)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium;1-[(3,5-dimethoxyphenyl)methyl]-4-[1-[(3,5-dimethoxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium;1-[(3,5-dimethoxyphenyl)methyl]-4-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium;methyl 4-[[4-[1-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate
CID 158619126
[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
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
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
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
1-benzyl-4-[(E)-2-(1-benzylpyridin-1-ium-4-yl)ethenyl]pyridin-1-ium;[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 139182073
Bis(acetonitrile);bis(5,8,11,14,17,25,33,37,40,43,46,49-dodecaoxa-50-azapentacyclo[19.15.13.127,31.04,35.018,23]pentaconta-1(36),2,4(35),18(23),19,21,27,29,31(50)-nonaene-26,32-dione);1-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethyl]pyridin-1-ium;dihexafluorophosphate;dihydrate
CID 139200175
[9-[3,6-bis(pyridine-2-carbonyloxy)-9H-xanthen-9-yl]-6-(pyridine-2-carbonyloxy)-9H-xanthen-3-yl] pyridine-2-carboxylate
CID 139854815

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)=O.CC(C)=O.C[n+]1ccc(-c2cc[n+](C)cc2)cc1.C[n+]1ccc(-c2cc[n+](C)cc2)cc1.C[n+]1ccc(-c2cc[n+](C)cc2)cc1.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.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O=C(OCc1cc2cc(c1)OCCOCCOCCOCCOc1cc(COC(=O)c3ccccn3)cc(c1)OCCOCCOCCOCCO2)c1ccccn1.O=C(OCc1cc2cc(c1)OCCOCCOCCOCCOc1cc(COC(=O)c3ccccn3)cc(c1)OCCOCCOCCOCCO2)c1ccccn1.
What is the InChIKey of 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?
The InChIKey is ZIXFTFKBBFFLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C42H50N2O14.3C12H14N2.2C3H6O.6F6P/c2*45-41(39-5-1-3-7-43-39)57-31-33-25-35-29-36(26-33)54-22-18-50-14-10-48-12-16-52-20-24-56-38-28-34(32-58-42(46)40-6-2-4-8-44-40)27-37(30-38)55-23-19-51-15-11-47-9-13-49-17-21-53-35;3*1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12;2*1-3(2)4;6*1-7(2,3,4,5)6/h2*1-8,25-30H,9-24,31-32H2;3*3-10H,1-2H3;2*1-2H3;;;;;;/q;;3*+2;;;6*-1.
What are the key properties of 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?
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 has a molecular weight of 3158.43 g/mol, XLogP of 33.53, 15 rotatable bonds, 0 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139037344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).