bis(acetonitrile);(12E)-5,20,27,30,33,36,39,42,45,48,51,54-dodecaoxaoctacyclo[22.17.13.26,9.216,19.13,40.122,26.08,12.013,17]hexaconta-1(41),2,6,8,12,16,18,22,24,26(56),40(55),57,59-tridecaene;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate

C64H76F12N4O12P2 — CID 139041873

IUPACbis(acetonitrile);(12E)-5,20,27,30,33,36,39,42,45,48,51,54-dodecaoxaoctacyclo[22.17.13.26,9.216,19.13,40.122,26.08,12.013,17]hexaconta-1(41),2,6,8,12,16,18,22,24,26(56),40(55),57,59-tridecaene;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate
SMILESCC#N.CC#N.C[n+]1ccc(-c2cc[n+](C)cc2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.c1c2cc3cc1OCCOCCOCCOCCOc1cc(cc(c1)OCCOCCOCCOCCO3)COc1ccc3c(c1)/C(=C1/CCc4ccc(cc41)OC2)CC3
InChIInChI=1S/C48H56O12.C12H14N2.2C2H3N.2F6P/c1-5-39-31-47-37(1)3-7-45(47)46-8-4-38-2-6-40(32-48(38)46)60-34-36-27-43-30-44(28-36)58-24-20-54-16-12-50-10-14-52-18-22-56-42-26-35(33-59-39)25-41(29-42)55-21-17-51-13-9-49-11-15-53-19-23-57-43;1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12;2*1-2-3;2*1-7(2,3,4,5)6/h1-2,5-6,25-32H,3-4,7-24,33-34H2;3-10H,1-2H3;2*1H3;;/q;+2;;;2*-1/b46-45-;;;;;
InChIKeyPZJGJHDITJVNIC-LPTAQKMFSA-N
MW1383.25 g/mol
LogP16.12
Rot. Bonds1

About bis(acetonitrile);(12E)-5,20,27,30,33,36,39,42,45,48,51,54-dodecaoxaoctacyclo[22.17.13.26,9.216,19.13,40.122,26.08,12.013,17]hexaconta-1(41),2,6,8,12,16,18,22,24,26(56),40(55),57,59-tridecaene;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate

bis(acetonitrile);(12E)-5,20,27,30,33,36,39,42,45,48,51,54-dodecaoxaoctacyclo[22.17.13.26,9.216,19.13,40.122,26.08,12.013,17]hexaconta-1(41),2,6,8,12,16,18,22,24,26(56),40(55),57,59-tridecaene;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate (PubChem CID 139041873) has the molecular formula C64H76F12N4O12P2 and a molecular weight of 1383.25 g/mol. Its IUPAC name is bis(acetonitrile);(12E)-5,20,27,30,33,36,39,42,45,48,51,54-dodecaoxaoctacyclo[22.17.13.26,9.216,19.13,40.122,26.08,12.013,17]hexaconta-1(41),2,6,8,12,16,18,22,24,26(56),40(55),57,59-tridecaene;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate.

Molecular Properties

Compound Namebis(acetonitrile);(12E)-5,20,27,30,33,36,39,42,45,48,51,54-dodecaoxaoctacyclo[22.17.13.26,9.216,19.13,40.122,26.08,12.013,17]hexaconta-1(41),2,6,8,12,16,18,22,24,26(56),40(55),57,59-tridecaene;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate
PubChem CID139041873
Molecular FormulaC64H76F12N4O12P2
Molecular Weight1383.25 g/mol
Exact Mass1382.47
IUPAC Namebis(acetonitrile);(12E)-5,20,27,30,33,36,39,42,45,48,51,54-dodecaoxaoctacyclo[22.17.13.26,9.216,19.13,40.122,26.08,12.013,17]hexaconta-1(41),2,6,8,12,16,18,22,24,26(56),40(55),57,59-tridecaene;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate
SMILESCC#N.CC#N.C[n+]1ccc(-c2cc[n+](C)cc2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.c1c2cc3cc1OCCOCCOCCOCCOc1cc(cc(c1)OCCOCCOCCOCCO3)COc1ccc3c(c1)/C(=C1/CCc4ccc(cc41)OC2)CC3
InChIInChI=1S/C48H56O12.C12H14N2.2C2H3N.2F6P/c1-5-39-31-47-37(1)3-7-45(47)46-8-4-38-2-6-40(32-48(38)46)60-34-36-27-43-30-44(28-36)58-24-20-54-16-12-50-10-14-52-18-22-56-42-26-35(33-59-39)25-41(29-42)55-21-17-51-13-9-49-11-15-53-19-23-57-43;1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12;2*1-2-3;2*1-7(2,3,4,5)6/h1-2,5-6,25-32H,3-4,7-24,33-34H2;3-10H,1-2H3;2*1H3;;/q;+2;;;2*-1/b46-45-;;;;;
InChIKeyPZJGJHDITJVNIC-LPTAQKMFSA-N
XLogP16.12
TPSA166.10 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds1
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001383.25
LogP ≤ 516.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze bis(acetonitrile);(12E)-5,20,27,30,33,36,39,42,45,48,51,54-dodecaoxaoctacyclo[22.17.13.26,9.216,19.13,40.122,26.08,12.013,17]hexaconta-1(41),2,6,8,12,16,18,22,24,26(56),40(55),57,59-tridecaene;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate with MolForge

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Related Compounds

Bis(acetonitrile);1-methyl-4-[4-(1-methylpyridin-1-ium-4-yl)phenyl]pyridin-1-ium;3,23,58,78-tetramethyl-7,10,13,16,19,27,30,33,36,39,42,45,48,51,54,62,65,68,71,74-icosaoxanonacyclo[39.37.1.12,40.04,77.06,75.020,61.022,59.024,57.026,55]octaconta-1(78),2,4,6(75),20(61),21,23,25,40(80),41(79),55,57,59,76-tetradecaene;dihexafluorophosphate
CID 139037711
Bis(propan-2-one);1-[(3,4,5-trimethoxyphenyl)methyl]-4-[1-[(3,4,5-trimethoxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium;dihexafluorophosphate
CID 139039157
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
CID 139041236
Octakis(acetonitrile);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;3,18,25,40-tetrazoniaundecacyclo[40.2.2.23,6.27,10.211,14.215,18.220,23.225,28.229,32.233,36.237,40]tetrahexaconta-1(44),3(64),4,6(63),7(62),8,10(61),11(60),12,14(59),15(58),16,18(57),20(56),21,23(55),25,27,29,31,33,35,37,39,42,45,47,49,51,53-triacontaene;tetrahexafluorophosphate
CID 139122393
Tetrakis(acetonitrile);4-[4-[1-(3-carboxypropyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butanoic 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;dihexafluorophosphate
CID 139175783
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-11lambda5-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
1-Benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium;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;dihexafluorophosphate
CID 139190568
1-Benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium;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-hexaene;dihexafluorophosphate
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
CID 139190570
Bis(1,3-bis(3,4,5-trimethoxyphenyl)adamantane);1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate
CID 139204140
1-[[3,5-Bis[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methyl]-4-[1-[[3,5-bis[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 139250106
1-[[3,5-Bis[[3,5-bis[[3,5-bis(naphthalen-2-ylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methyl]-4-[1-[[3,5-bis[[3,5-bis[[3,5-bis(naphthalen-2-ylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 139250107

Frequently Asked Questions

What is the IUPAC name of bis(acetonitrile);(12E)-5,20,27,30,33,36,39,42,45,48,51,54-dodecaoxaoctacyclo[22.17.13.26,9.216,19.13,40.122,26.08,12.013,17]hexaconta-1(41),2,6,8,12,16,18,22,24,26(56),40(55),57,59-tridecaene;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate?
The IUPAC name of bis(acetonitrile);(12E)-5,20,27,30,33,36,39,42,45,48,51,54-dodecaoxaoctacyclo[22.17.13.26,9.216,19.13,40.122,26.08,12.013,17]hexaconta-1(41),2,6,8,12,16,18,22,24,26(56),40(55),57,59-tridecaene;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate (CID 139041873) is bis(acetonitrile);(12E)-5,20,27,30,33,36,39,42,45,48,51,54-dodecaoxaoctacyclo[22.17.13.26,9.216,19.13,40.122,26.08,12.013,17]hexaconta-1(41),2,6,8,12,16,18,22,24,26(56),40(55),57,59-tridecaene;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate.
What is the SMILES notation for bis(acetonitrile);(12E)-5,20,27,30,33,36,39,42,45,48,51,54-dodecaoxaoctacyclo[22.17.13.26,9.216,19.13,40.122,26.08,12.013,17]hexaconta-1(41),2,6,8,12,16,18,22,24,26(56),40(55),57,59-tridecaene;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate?
The canonical SMILES for bis(acetonitrile);(12E)-5,20,27,30,33,36,39,42,45,48,51,54-dodecaoxaoctacyclo[22.17.13.26,9.216,19.13,40.122,26.08,12.013,17]hexaconta-1(41),2,6,8,12,16,18,22,24,26(56),40(55),57,59-tridecaene;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate is CC#N.CC#N.C[n+]1ccc(-c2cc[n+](C)cc2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.c1c2cc3cc1OCCOCCOCCOCCOc1cc(cc(c1)OCCOCCOCCOCCO3)COc1ccc3c(c1)/C(=C1/CCc4ccc(cc41)OC2)CC3.
What is the InChIKey of bis(acetonitrile);(12E)-5,20,27,30,33,36,39,42,45,48,51,54-dodecaoxaoctacyclo[22.17.13.26,9.216,19.13,40.122,26.08,12.013,17]hexaconta-1(41),2,6,8,12,16,18,22,24,26(56),40(55),57,59-tridecaene;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate?
The InChIKey is PZJGJHDITJVNIC-LPTAQKMFSA-N. The full InChI is InChI=1S/C48H56O12.C12H14N2.2C2H3N.2F6P/c1-5-39-31-47-37(1)3-7-45(47)46-8-4-38-2-6-40(32-48(38)46)60-34-36-27-43-30-44(28-36)58-24-20-54-16-12-50-10-14-52-18-22-56-42-26-35(33-59-39)25-41(29-42)55-21-17-51-13-9-49-11-15-53-19-23-57-43;1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12;2*1-2-3;2*1-7(2,3,4,5)6/h1-2,5-6,25-32H,3-4,7-24,33-34H2;3-10H,1-2H3;2*1H3;;/q;+2;;;2*-1/b46-45-;;;;;.
What are the key properties of bis(acetonitrile);(12E)-5,20,27,30,33,36,39,42,45,48,51,54-dodecaoxaoctacyclo[22.17.13.26,9.216,19.13,40.122,26.08,12.013,17]hexaconta-1(41),2,6,8,12,16,18,22,24,26(56),40(55),57,59-tridecaene;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate?
bis(acetonitrile);(12E)-5,20,27,30,33,36,39,42,45,48,51,54-dodecaoxaoctacyclo[22.17.13.26,9.216,19.13,40.122,26.08,12.013,17]hexaconta-1(41),2,6,8,12,16,18,22,24,26(56),40(55),57,59-tridecaene;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate has a molecular weight of 1383.25 g/mol, XLogP of 16.12, 1 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(acetonitrile);(12E)-5,20,27,30,33,36,39,42,45,48,51,54-dodecaoxaoctacyclo[22.17.13.26,9.216,19.13,40.122,26.08,12.013,17]hexaconta-1(41),2,6,8,12,16,18,22,24,26(56),40(55),57,59-tridecaene;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate is sourced from PubChem (CID 139041873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).