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

C92H118F12N6O30P2 — CID 139200175

IUPACbis(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
SMILESCC#N.CC#N.C[n+]1ccc(CCc2cc[n+](C)cc2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O.O.O=C1OCc2cc3ccc2OCCOCCOCCOCCOc2ccc(cc2COC(=O)c2cccc1n2)OCCOCCOCCOCCO3.O=C1OCc2cc3ccc2OCCOCCOCCOCCOc2ccc(cc2COC(=O)c2cccc1n2)OCCOCCOCCOCCO3
InChIInChI=1S/2C37H45NO14.C14H18N2.2C2H3N.2F6P.2H2O/c2*39-36-32-2-1-3-33(38-32)37(40)52-27-29-25-31-5-7-35(29)50-23-19-46-15-11-42-10-14-45-18-22-49-34-6-4-30(24-28(34)26-51-36)47-20-16-43-12-8-41-9-13-44-17-21-48-31;1-15-9-5-13(6-10-15)3-4-14-7-11-16(2)12-8-14;2*1-2-3;2*1-7(2,3,4,5)6;;/h2*1-7,24-25H,8-23,26-27H2;5-12H,3-4H2,1-2H3;2*1H3;;;2*1H2/q;;+2;;;2*-1;;
InChIKeyBHMRSBURQBVXBB-UHFFFAOYSA-N
MW2077.89 g/mol
LogP14.17
Rot. Bonds3

About 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

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 (PubChem CID 139200175) has the molecular formula C92H118F12N6O30P2 and a molecular weight of 2077.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis(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
PubChem CID139200175
Molecular FormulaC92H118F12N6O30P2
Molecular Weight2077.89 g/mol
Exact Mass2076.72
IUPAC Namebis(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
SMILESCC#N.CC#N.C[n+]1ccc(CCc2cc[n+](C)cc2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O.O.O=C1OCc2cc3ccc2OCCOCCOCCOCCOc2ccc(cc2COC(=O)c2cccc1n2)OCCOCCOCCOCCO3.O=C1OCc2cc3ccc2OCCOCCOCCOCCOc2ccc(cc2COC(=O)c2cccc1n2)OCCOCCOCCOCCO3
InChIInChI=1S/2C37H45NO14.C14H18N2.2C2H3N.2F6P.2H2O/c2*39-36-32-2-1-3-33(38-32)37(40)52-27-29-25-31-5-7-35(29)50-23-19-46-15-11-42-10-14-45-18-22-49-34-6-4-30(24-28(34)26-51-36)47-20-16-43-12-8-41-9-13-44-17-21-48-31;1-15-9-5-13(6-10-15)3-4-14-7-11-16(2)12-8-14;2*1-2-3;2*1-7(2,3,4,5)6;;/h2*1-7,24-25H,8-23,26-27H2;5-12H,3-4H2,1-2H3;2*1H3;;;2*1H2/q;;+2;;;2*-1;;
InChIKeyBHMRSBURQBVXBB-UHFFFAOYSA-N
XLogP14.17
TPSA433.92 Ų
H-Bond Donors
H-Bond Acceptors32
Rotatable Bonds3
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002077.89
LogP ≤ 514.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1032

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 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 with MolForge

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Related Compounds

3,3-Difluoro-7-(3-methylphenoxy)heptan-2-one;2,2-difluoro-1-(3-methylphenyl)-6-phenoxyhexan-1-one;2,2-difluoro-1-(6-methyl-2-pyridinyl)-2-(4-phenylphenyl)ethanone;3,3-difluoro-7-phenoxyheptan-2-one;3,3-difluoro-8-phenoxyoctan-2-one;2,2-difluoro-6-phenoxy-1-pyridin-2-ylhexane-1,1-diol;2,2-difluoro-1-(4-phenylphenyl)-2-pyridin-2-ylethanone;2,2-difluoro-2-phenyl-1-(4-pyridin-2-ylphenyl)ethanone;methane
CID 159602554
[6-(Trifluoromethyl)-3-pyridinyl] 4-butylbenzoate;[6-(trifluoromethyl)-3-pyridinyl] 4-ethylbenzoate;[6-(trifluoromethyl)-3-pyridinyl] 4-pentylbenzoate;[6-(trifluoromethyl)-3-pyridinyl] 4-propylbenzoate
CID 173372496
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
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
Tetraethyl 2,5,8,11,14,16,19,22,25,28-decaoxa-1,15(1,4)-dibenzenacyclooctacosaphane-12,15,152,155-tetracarboxylate-methyl viologen hexafluorophosphate complex
CID 154584346
2-[2-[2-[2,5-Bis[2-[2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-(2-phenylethynyl)phenyl]ethynyl]-4-[2-[2-[2-(pyridine-4-carbonyloxy)ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethyl pyridine-4-carboxylate;12-[2,5-bis[2-[2,5-didodecoxy-4-(2-phenylethynyl)phenyl]ethynyl]-4-(12-oxo-12-pyridin-4-yldodecoxy)phenoxy]-1-pyridin-4-yldodecan-1-one
CID 158843310

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC#N.CC#N.C[n+]1ccc(CCc2cc[n+](C)cc2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O.O.O=C1OCc2cc3ccc2OCCOCCOCCOCCOc2ccc(cc2COC(=O)c2cccc1n2)OCCOCCOCCOCCO3.O=C1OCc2cc3ccc2OCCOCCOCCOCCOc2ccc(cc2COC(=O)c2cccc1n2)OCCOCCOCCOCCO3.
What is the InChIKey of 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?
The InChIKey is BHMRSBURQBVXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C37H45NO14.C14H18N2.2C2H3N.2F6P.2H2O/c2*39-36-32-2-1-3-33(38-32)37(40)52-27-29-25-31-5-7-35(29)50-23-19-46-15-11-42-10-14-45-18-22-49-34-6-4-30(24-28(34)26-51-36)47-20-16-43-12-8-41-9-13-44-17-21-48-31;1-15-9-5-13(6-10-15)3-4-14-7-11-16(2)12-8-14;2*1-2-3;2*1-7(2,3,4,5)6;;/h2*1-7,24-25H,8-23,26-27H2;5-12H,3-4H2,1-2H3;2*1H3;;;2*1H2/q;;+2;;;2*-1;;.
What are the key properties of 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?
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 has a molecular weight of 2077.89 g/mol, XLogP of 14.17, 3 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139200175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).