bis(acetonitrile);6,13-dipropyl-6,13-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene;4,37,54,61-tetramethyl-8,11,14,17,24,27,30,33,41,44,47,50,65,68,71,74-hexadecaoxaundecacyclo[38.34.0.03,38.05,36.07,34.018,23.020,61.021,54.051,64.053,62.055,60]tetraheptaconta-1(40),2,4,6,18(23),19,21,34,36,38,51(64),52,55,57,59,62-hexadecaene;dihexafluorophosphate;hydrate

C86H102F12N4O17P2 — CID 139191531

IUPACbis(acetonitrile);6,13-dipropyl-6,13-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene;4,37,54,61-tetramethyl-8,11,14,17,24,27,30,33,41,44,47,50,65,68,71,74-hexadecaoxaundecacyclo[38.34.0.03,38.05,36.07,34.018,23.020,61.021,54.051,64.053,62.055,60]tetraheptaconta-1(40),2,4,6,18(23),19,21,34,36,38,51(64),52,55,57,59,62-hexadecaene;dihexafluorophosphate;hydrate
SMILESCC#N.CC#N.CCC[n+]1cc2ccc3c[n+](CCC)cc4ccc(c1)c2c34.Cc1c2cc3c4cc2c(C)c2cc5c(cc12)OCCOCCOCCOc1cc2c(cc1OCCOCCOCCO5)[C@]1(C)c5ccccc5[C@@]2(C)c2cc(c(cc21)OCCOCCOCCO4)OCCOCCOCCO3.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O
InChIInChI=1S/C62H72O16.C20H22N2.2C2H3N.2F6P.H2O/c1-41-43-33-53-55-35-45(43)42(2)46-36-56-54(34-44(41)46)72-26-18-64-10-14-68-22-30-76-58-38-50-52(40-60(58)78-32-24-70-16-12-66-20-28-74-56)62(4)48-8-6-5-7-47(48)61(50,3)49-37-57(75-29-21-67-13-9-63-17-25-71-53)59(39-51(49)62)77-31-23-69-15-11-65-19-27-73-55;1-3-9-21-11-15-5-7-17-13-22(10-4-2)14-18-8-6-16(12-21)19(15)20(17)18;2*1-2-3;2*1-7(2,3,4,5)6;/h5-8,33-40H,9-32H2,1-4H3;5-8,11-14H,3-4,9-10H2,1-2H3;2*1H3;;;1H2/q;+2;;;2*-1;/t61-,62+;;;;;;
InChIKeyMQWCZWMNGVWXNW-PIKBULLYSA-N
MW1753.70 g/mol
LogP19.83
Rot. Bonds4

About bis(acetonitrile);6,13-dipropyl-6,13-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene;4,37,54,61-tetramethyl-8,11,14,17,24,27,30,33,41,44,47,50,65,68,71,74-hexadecaoxaundecacyclo[38.34.0.03,38.05,36.07,34.018,23.020,61.021,54.051,64.053,62.055,60]tetraheptaconta-1(40),2,4,6,18(23),19,21,34,36,38,51(64),52,55,57,59,62-hexadecaene;dihexafluorophosphate;hydrate

bis(acetonitrile);6,13-dipropyl-6,13-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene;4,37,54,61-tetramethyl-8,11,14,17,24,27,30,33,41,44,47,50,65,68,71,74-hexadecaoxaundecacyclo[38.34.0.03,38.05,36.07,34.018,23.020,61.021,54.051,64.053,62.055,60]tetraheptaconta-1(40),2,4,6,18(23),19,21,34,36,38,51(64),52,55,57,59,62-hexadecaene;dihexafluorophosphate;hydrate (PubChem CID 139191531) has the molecular formula C86H102F12N4O17P2 and a molecular weight of 1753.70 g/mol. Its IUPAC name is bis(acetonitrile);6,13-dipropyl-6,13-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene;4,37,54,61-tetramethyl-8,11,14,17,24,27,30,33,41,44,47,50,65,68,71,74-hexadecaoxaundecacyclo[38.34.0.03,38.05,36.07,34.018,23.020,61.021,54.051,64.053,62.055,60]tetraheptaconta-1(40),2,4,6,18(23),19,21,34,36,38,51(64),52,55,57,59,62-hexadecaene;dihexafluorophosphate;hydrate.

Molecular Properties

Compound Namebis(acetonitrile);6,13-dipropyl-6,13-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene;4,37,54,61-tetramethyl-8,11,14,17,24,27,30,33,41,44,47,50,65,68,71,74-hexadecaoxaundecacyclo[38.34.0.03,38.05,36.07,34.018,23.020,61.021,54.051,64.053,62.055,60]tetraheptaconta-1(40),2,4,6,18(23),19,21,34,36,38,51(64),52,55,57,59,62-hexadecaene;dihexafluorophosphate;hydrate
PubChem CID139191531
Molecular FormulaC86H102F12N4O17P2
Molecular Weight1753.70 g/mol
Exact Mass1752.65
IUPAC Namebis(acetonitrile);6,13-dipropyl-6,13-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene;4,37,54,61-tetramethyl-8,11,14,17,24,27,30,33,41,44,47,50,65,68,71,74-hexadecaoxaundecacyclo[38.34.0.03,38.05,36.07,34.018,23.020,61.021,54.051,64.053,62.055,60]tetraheptaconta-1(40),2,4,6,18(23),19,21,34,36,38,51(64),52,55,57,59,62-hexadecaene;dihexafluorophosphate;hydrate
SMILESCC#N.CC#N.CCC[n+]1cc2ccc3c[n+](CCC)cc4ccc(c1)c2c34.Cc1c2cc3c4cc2c(C)c2cc5c(cc12)OCCOCCOCCOc1cc2c(cc1OCCOCCOCCO5)[C@]1(C)c5ccccc5[C@@]2(C)c2cc(c(cc21)OCCOCCOCCO4)OCCOCCOCCO3.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O
InChIInChI=1S/C62H72O16.C20H22N2.2C2H3N.2F6P.H2O/c1-41-43-33-53-55-35-45(43)42(2)46-36-56-54(34-44(41)46)72-26-18-64-10-14-68-22-30-76-58-38-50-52(40-60(58)78-32-24-70-16-12-66-20-28-74-56)62(4)48-8-6-5-7-47(48)61(50,3)49-37-57(75-29-21-67-13-9-63-17-25-71-53)59(39-51(49)62)77-31-23-69-15-11-65-19-27-73-55;1-3-9-21-11-15-5-7-17-13-22(10-4-2)14-18-8-6-16(12-21)19(15)20(17)18;2*1-2-3;2*1-7(2,3,4,5)6;/h5-8,33-40H,9-32H2,1-4H3;5-8,11-14H,3-4,9-10H2,1-2H3;2*1H3;;;1H2/q;+2;;;2*-1;/t61-,62+;;;;;;
InChIKeyMQWCZWMNGVWXNW-PIKBULLYSA-N
XLogP19.83
TPSA234.52 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds4
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001753.70
LogP ≤ 519.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze bis(acetonitrile);6,13-dipropyl-6,13-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene;4,37,54,61-tetramethyl-8,11,14,17,24,27,30,33,41,44,47,50,65,68,71,74-hexadecaoxaundecacyclo[38.34.0.03,38.05,36.07,34.018,23.020,61.021,54.051,64.053,62.055,60]tetraheptaconta-1(40),2,4,6,18(23),19,21,34,36,38,51(64),52,55,57,59,62-hexadecaene;dihexafluorophosphate;hydrate with MolForge

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Related Compounds

5-[1-[3,4-Bis(difluoromethoxy)phenyl]-2-(1-methylpyridin-1-ium-4-yl)ethyl]-2-(2,3-dimethyl-3-naphthalen-2-ylbutan-2-yl)oxypyridine
CID 59936579
4-Tert-butylbenzene-1,2-diol;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-2-methoxy-1-methylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-methyl-2-phenylmethoxybenzene;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-2-(trifluoromethyl)benzene
CID 161573389
6-Tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-1,2-dimethylbenzene;2-tert-butyl-1-fluoronaphthalene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;7-tert-butyl-3-methoxyisoquinoline;6-tert-butyl-1-methoxynaphthalene;6-tert-butyl-2-methoxyquinoline;2-tert-butyl-1-methylnaphthalene;1-tert-butyl-2-phenylbenzene;6-tert-butyl-1,2,3,4-tetrahydronaphthalene;1-tert-butyl-4-(trifluoromethoxy)benzene;1-tert-butyl-4-(trifluoromethyl)benzene
CID 161839410
Bis(acetonitrile);bis(1-(2-methoxyethyl)-4-[1-(2-methoxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium);1,21,28,48-tetramethyl-5,8,11,14,17,32,35,38,41,44,52,55,58,61,64,71,74,77,80,83-icosaoxatridecacyclo[46.38.6.02,47.04,45.018,31.020,29.021,68.022,27.028,67.049,86.051,84.065,70.087,92]dononaconta-2,4(45),18(31),19,22,24,26,29,46,49,51(84),65(70),66,68,85,87,89,91-octadecaene;tetrahexafluorophosphate
CID 139037508
tris(acetonitrile);chloroform;1-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]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;hydrate
CID 139037710
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
45,52-Dibutoxy-7,26-ditert-butyl-3,11,22,30-tetraoxanonacyclo[30.6.6.613,20.15,9.124,28.014,19.033,38.039,44.046,51]dopentaconta-1(38),5,7,9(52),13(51),14,16,18,20(46),24(45),25,27,32,34,36,39,41,43,47,49-icosaene;1-propyl-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate
CID 139038833
Bis(3,10,16,23,30,37,43,50-octazoniatridecacyclo[50.2.2.23,6.27,10.216,19.220,23.225,28.230,33.234,37.243,46.247,50.012,39.014,41]tetraheptaconta-1(54),3(74),4,6(73),7(72),8,10(71),12,14(41),16(70),17,19(69),20(68),21,23(67),25,27,30,32,34,36,39,43,45,47,49,52,55,57,59,61,63,65-tritriacontaene);bis(6,9,12,15,18,21,24,35,38,41,44,47,50,53-tetradecaoxapentacyclo[52.4.0.05,58.025,30.029,34]octapentaconta-1(58),2,4,25,27,29,31,33,54,56-decaene);hexadecahexafluorophosphate
CID 139041999
Hexakis(acetonitrile);1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;1,18,25,42-tetramethyl-5,8,11,14,29,32,35,38,46,49,52,55,62,65,68,71-hexadecaoxatridecacyclo[40.32.6.02,41.04,39.015,28.017,26.018,59.019,24.025,58.043,74.045,72.056,61.075,80]octaconta-2,4(39),15(28),16,19,21,23,26,40,43,45(72),56(61),57,59,73,75,77,79-octadecaene;dihexafluorophosphate
CID 139090421
Bis(1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium);1,21,28,48-tetramethyl-5,8,11,14,17,32,35,38,41,44,52,55,58,61,64,71,74,77,80,83-icosaoxatridecacyclo[46.38.6.02,47.04,45.018,31.020,29.021,68.022,27.028,67.049,86.051,84.065,70.087,92]dononaconta-2,4(45),18(31),19,22,24,26,29,46,49,51(84),65(70),66,68,85,87,89,91-octadecaene;tetrahexafluorophosphate
CID 139092625
1-[(4-Bromophenyl)methyl]-4-[1-[(4-bromophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium;1,21,28,48-tetramethyl-5,8,11,14,17,32,35,38,41,44,52,55,58,61,64,71,74,77,80,83-icosaoxatridecacyclo[46.38.6.02,47.04,45.018,31.020,29.021,68.022,27.028,67.049,86.051,84.065,70.087,92]dononaconta-2,4(45),18(31),19,22,24,26,29,46,49,51(84),65(70),66,68,85,87,89,91-octadecaene;dihexafluorophosphate
CID 139092627
Hexakis(acetonitrile);bis(7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene);1,21,28,48-tetramethyl-5,8,11,14,17,32,35,38,41,44,52,55,58,61,64,71,74,77,80,83-icosaoxatridecacyclo[46.38.6.02,47.04,45.018,31.020,29.021,68.022,27.028,67.049,86.051,84.065,70.087,92]dononaconta-2,4(45),18(31),19,22,24,26,29,46,49,51(84),65(70),66,68,85,87,89,91-octadecaene;tetrahexafluorophosphate
CID 139092628

Frequently Asked Questions

What is the IUPAC name of bis(acetonitrile);6,13-dipropyl-6,13-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene;4,37,54,61-tetramethyl-8,11,14,17,24,27,30,33,41,44,47,50,65,68,71,74-hexadecaoxaundecacyclo[38.34.0.03,38.05,36.07,34.018,23.020,61.021,54.051,64.053,62.055,60]tetraheptaconta-1(40),2,4,6,18(23),19,21,34,36,38,51(64),52,55,57,59,62-hexadecaene;dihexafluorophosphate;hydrate?
The IUPAC name of bis(acetonitrile);6,13-dipropyl-6,13-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene;4,37,54,61-tetramethyl-8,11,14,17,24,27,30,33,41,44,47,50,65,68,71,74-hexadecaoxaundecacyclo[38.34.0.03,38.05,36.07,34.018,23.020,61.021,54.051,64.053,62.055,60]tetraheptaconta-1(40),2,4,6,18(23),19,21,34,36,38,51(64),52,55,57,59,62-hexadecaene;dihexafluorophosphate;hydrate (CID 139191531) is bis(acetonitrile);6,13-dipropyl-6,13-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene;4,37,54,61-tetramethyl-8,11,14,17,24,27,30,33,41,44,47,50,65,68,71,74-hexadecaoxaundecacyclo[38.34.0.03,38.05,36.07,34.018,23.020,61.021,54.051,64.053,62.055,60]tetraheptaconta-1(40),2,4,6,18(23),19,21,34,36,38,51(64),52,55,57,59,62-hexadecaene;dihexafluorophosphate;hydrate.
What is the SMILES notation for bis(acetonitrile);6,13-dipropyl-6,13-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene;4,37,54,61-tetramethyl-8,11,14,17,24,27,30,33,41,44,47,50,65,68,71,74-hexadecaoxaundecacyclo[38.34.0.03,38.05,36.07,34.018,23.020,61.021,54.051,64.053,62.055,60]tetraheptaconta-1(40),2,4,6,18(23),19,21,34,36,38,51(64),52,55,57,59,62-hexadecaene;dihexafluorophosphate;hydrate?
The canonical SMILES for bis(acetonitrile);6,13-dipropyl-6,13-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene;4,37,54,61-tetramethyl-8,11,14,17,24,27,30,33,41,44,47,50,65,68,71,74-hexadecaoxaundecacyclo[38.34.0.03,38.05,36.07,34.018,23.020,61.021,54.051,64.053,62.055,60]tetraheptaconta-1(40),2,4,6,18(23),19,21,34,36,38,51(64),52,55,57,59,62-hexadecaene;dihexafluorophosphate;hydrate is CC#N.CC#N.CCC[n+]1cc2ccc3c[n+](CCC)cc4ccc(c1)c2c34.Cc1c2cc3c4cc2c(C)c2cc5c(cc12)OCCOCCOCCOc1cc2c(cc1OCCOCCOCCO5)[C@]1(C)c5ccccc5[C@@]2(C)c2cc(c(cc21)OCCOCCOCCO4)OCCOCCOCCO3.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O.
What is the InChIKey of bis(acetonitrile);6,13-dipropyl-6,13-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene;4,37,54,61-tetramethyl-8,11,14,17,24,27,30,33,41,44,47,50,65,68,71,74-hexadecaoxaundecacyclo[38.34.0.03,38.05,36.07,34.018,23.020,61.021,54.051,64.053,62.055,60]tetraheptaconta-1(40),2,4,6,18(23),19,21,34,36,38,51(64),52,55,57,59,62-hexadecaene;dihexafluorophosphate;hydrate?
The InChIKey is MQWCZWMNGVWXNW-PIKBULLYSA-N. The full InChI is InChI=1S/C62H72O16.C20H22N2.2C2H3N.2F6P.H2O/c1-41-43-33-53-55-35-45(43)42(2)46-36-56-54(34-44(41)46)72-26-18-64-10-14-68-22-30-76-58-38-50-52(40-60(58)78-32-24-70-16-12-66-20-28-74-56)62(4)48-8-6-5-7-47(48)61(50,3)49-37-57(75-29-21-67-13-9-63-17-25-71-53)59(39-51(49)62)77-31-23-69-15-11-65-19-27-73-55;1-3-9-21-11-15-5-7-17-13-22(10-4-2)14-18-8-6-16(12-21)19(15)20(17)18;2*1-2-3;2*1-7(2,3,4,5)6;/h5-8,33-40H,9-32H2,1-4H3;5-8,11-14H,3-4,9-10H2,1-2H3;2*1H3;;;1H2/q;+2;;;2*-1;/t61-,62+;;;;;;.
What are the key properties of bis(acetonitrile);6,13-dipropyl-6,13-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene;4,37,54,61-tetramethyl-8,11,14,17,24,27,30,33,41,44,47,50,65,68,71,74-hexadecaoxaundecacyclo[38.34.0.03,38.05,36.07,34.018,23.020,61.021,54.051,64.053,62.055,60]tetraheptaconta-1(40),2,4,6,18(23),19,21,34,36,38,51(64),52,55,57,59,62-hexadecaene;dihexafluorophosphate;hydrate?
bis(acetonitrile);6,13-dipropyl-6,13-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene;4,37,54,61-tetramethyl-8,11,14,17,24,27,30,33,41,44,47,50,65,68,71,74-hexadecaoxaundecacyclo[38.34.0.03,38.05,36.07,34.018,23.020,61.021,54.051,64.053,62.055,60]tetraheptaconta-1(40),2,4,6,18(23),19,21,34,36,38,51(64),52,55,57,59,62-hexadecaene;dihexafluorophosphate;hydrate has a molecular weight of 1753.70 g/mol, XLogP of 19.83, 4 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(acetonitrile);6,13-dipropyl-6,13-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene;4,37,54,61-tetramethyl-8,11,14,17,24,27,30,33,41,44,47,50,65,68,71,74-hexadecaoxaundecacyclo[38.34.0.03,38.05,36.07,34.018,23.020,61.021,54.051,64.053,62.055,60]tetraheptaconta-1(40),2,4,6,18(23),19,21,34,36,38,51(64),52,55,57,59,62-hexadecaene;dihexafluorophosphate;hydrate is sourced from PubChem (CID 139191531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).