pentakis(acetonitrile);bis(1-(2-pyridin-1-ium-1-ylethyl)pyridin-1-ium);bis(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);tetrahexafluorophosphate

C158H187F24N9O32P4 — CID 139191530

IUPACpentakis(acetonitrile);bis(1-(2-pyridin-1-ium-1-ylethyl)pyridin-1-ium);bis(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);tetrahexafluorophosphate
SMILESCC#N.CC#N.CC#N.CC#N.CC#N.Cc1c2cc3c4cc2c(C)c2cc5c(cc12)OCCOCCOCCOc1cc2c(cc1OCCOCCOCCO5)[C@]1(C)c5ccccc5[C@@]2(C)c2cc(c(cc21)OCCOCCOCCO4)OCCOCCOCCO3.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.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.c1cc[n+](CC[n+]2ccccc2)cc1.c1cc[n+](CC[n+]2ccccc2)cc1
InChIInChI=1S/2C62H72O16.2C12H14N2.5C2H3N.4F6P/c2*1-41-43-33-53-55-35-45(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;2*1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;5*1-2-3;4*1-7(2,3,4,5)6/h2*5-8,33-40H,9-32H2,1-4H3;2*1-10H,11-12H2;5*1H3;;;;/q;;2*+2;;;;;;4*-1/t2*61-,62+;;;;;;;;;;;
InChIKeyVOAPOQGVNLAUEZ-JSDDXVCKSA-N
MW3304.11 g/mol
LogP35.80
Rot. Bonds6

About pentakis(acetonitrile);bis(1-(2-pyridin-1-ium-1-ylethyl)pyridin-1-ium);bis(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);tetrahexafluorophosphate

pentakis(acetonitrile);bis(1-(2-pyridin-1-ium-1-ylethyl)pyridin-1-ium);bis(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);tetrahexafluorophosphate (PubChem CID 139191530) has the molecular formula C158H187F24N9O32P4 and a molecular weight of 3304.11 g/mol. Its IUPAC name is pentakis(acetonitrile);bis(1-(2-pyridin-1-ium-1-ylethyl)pyridin-1-ium);bis(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);tetrahexafluorophosphate.

Molecular Properties

Compound Namepentakis(acetonitrile);bis(1-(2-pyridin-1-ium-1-ylethyl)pyridin-1-ium);bis(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);tetrahexafluorophosphate
PubChem CID139191530
Molecular FormulaC158H187F24N9O32P4
Molecular Weight3304.11 g/mol
Exact Mass3302.18
IUPAC Namepentakis(acetonitrile);bis(1-(2-pyridin-1-ium-1-ylethyl)pyridin-1-ium);bis(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);tetrahexafluorophosphate
SMILESCC#N.CC#N.CC#N.CC#N.CC#N.Cc1c2cc3c4cc2c(C)c2cc5c(cc12)OCCOCCOCCOc1cc2c(cc1OCCOCCOCCO5)[C@]1(C)c5ccccc5[C@@]2(C)c2cc(c(cc21)OCCOCCOCCO4)OCCOCCOCCO3.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.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.c1cc[n+](CC[n+]2ccccc2)cc1.c1cc[n+](CC[n+]2ccccc2)cc1
InChIInChI=1S/2C62H72O16.2C12H14N2.5C2H3N.4F6P/c2*1-41-43-33-53-55-35-45(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;2*1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;5*1-2-3;4*1-7(2,3,4,5)6/h2*5-8,33-40H,9-32H2,1-4H3;2*1-10H,11-12H2;5*1H3;;;;/q;;2*+2;;;;;;4*-1/t2*61-,62+;;;;;;;;;;;
InChIKeyVOAPOQGVNLAUEZ-JSDDXVCKSA-N
XLogP35.80
TPSA429.83 Ų
H-Bond Donors
H-Bond Acceptors37
Rotatable Bonds6
Heavy Atoms227
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003304.11
LogP ≤ 535.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

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

Analyze pentakis(acetonitrile);bis(1-(2-pyridin-1-ium-1-ylethyl)pyridin-1-ium);bis(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);tetrahexafluorophosphate with MolForge

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Related Compounds

2-[2-(2-Aminoethoxy)-4-[1-[[4-[tris[4-[[4-[3,4-bis(2-aminoethoxy)phenyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]phenoxy]ethanamine tetrachloride
CID 171037987
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
5-[3-[3,5-Bis(3-pyridin-3-ylphenyl)phenyl]phenyl]-2-[4-[2-[4-[[5-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]-2-pyridinyl]oxy]phenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]pyridine;3-[3-[3-[3-[4-[2-[4-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]phenoxy]ethoxy]phenyl]phenyl]-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine
CID 157280274
5-[3-[3,5-Bis(3-pyridin-3-ylphenyl)phenyl]phenyl]-2-[3-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]phenoxy]pyridine;5-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]-2-[4-[2-[4-[[5-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]-2-pyridinyl]oxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]pyridine;3-[3-[3-[3-[4-[2-[4-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]phenoxy]ethoxy]phenyl]phenyl]-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine
CID 160836391
5-[3-[3,5-Bis(3-pyridin-3-ylphenyl)phenyl]phenyl]-2-[3-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]phenoxy]pyridine;5-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]-2-[4-[2-[4-[[5-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]-2-pyridinyl]oxy]phenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]pyridine;3-[3-[3-[3-[4-[2-[4-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]phenoxy]ethoxy]phenyl]phenyl]-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine
CID 161903547
Palladium nanocapsule
CID 76401476
Platinum nanocapsule
CID 76401477
N-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-(3-pyren-1-ylpropoxy)phenyl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine
CID 91224895
5-[4-[3-Ethoxy-4-[2-ethoxy-3-[4-(6-pyridin-2-yl-3-pyridinyl)phenyl]naphthalen-1-yl]naphthalen-2-yl]phenyl]-2-pyridin-2-ylpyridine
CID 102299032
5-[4-[3-Dodecoxy-4-[2-dodecoxy-3-[4-(6-pyridin-2-yl-3-pyridinyl)phenyl]naphthalen-1-yl]naphthalen-2-yl]phenyl]-2-pyridin-2-ylpyridine
CID 102299035
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

Frequently Asked Questions

What is the IUPAC name of pentakis(acetonitrile);bis(1-(2-pyridin-1-ium-1-ylethyl)pyridin-1-ium);bis(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);tetrahexafluorophosphate?
The IUPAC name of pentakis(acetonitrile);bis(1-(2-pyridin-1-ium-1-ylethyl)pyridin-1-ium);bis(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);tetrahexafluorophosphate (CID 139191530) is pentakis(acetonitrile);bis(1-(2-pyridin-1-ium-1-ylethyl)pyridin-1-ium);bis(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);tetrahexafluorophosphate.
What is the SMILES notation for pentakis(acetonitrile);bis(1-(2-pyridin-1-ium-1-ylethyl)pyridin-1-ium);bis(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);tetrahexafluorophosphate?
The canonical SMILES for pentakis(acetonitrile);bis(1-(2-pyridin-1-ium-1-ylethyl)pyridin-1-ium);bis(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);tetrahexafluorophosphate is CC#N.CC#N.CC#N.CC#N.CC#N.Cc1c2cc3c4cc2c(C)c2cc5c(cc12)OCCOCCOCCOc1cc2c(cc1OCCOCCOCCO5)[C@]1(C)c5ccccc5[C@@]2(C)c2cc(c(cc21)OCCOCCOCCO4)OCCOCCOCCO3.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.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.c1cc[n+](CC[n+]2ccccc2)cc1.c1cc[n+](CC[n+]2ccccc2)cc1.
What is the InChIKey of pentakis(acetonitrile);bis(1-(2-pyridin-1-ium-1-ylethyl)pyridin-1-ium);bis(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);tetrahexafluorophosphate?
The InChIKey is VOAPOQGVNLAUEZ-JSDDXVCKSA-N. The full InChI is InChI=1S/2C62H72O16.2C12H14N2.5C2H3N.4F6P/c2*1-41-43-33-53-55-35-45(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;2*1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;5*1-2-3;4*1-7(2,3,4,5)6/h2*5-8,33-40H,9-32H2,1-4H3;2*1-10H,11-12H2;5*1H3;;;;/q;;2*+2;;;;;;4*-1/t2*61-,62+;;;;;;;;;;;.
What are the key properties of pentakis(acetonitrile);bis(1-(2-pyridin-1-ium-1-ylethyl)pyridin-1-ium);bis(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);tetrahexafluorophosphate?
pentakis(acetonitrile);bis(1-(2-pyridin-1-ium-1-ylethyl)pyridin-1-ium);bis(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);tetrahexafluorophosphate has a molecular weight of 3304.11 g/mol, XLogP of 35.80, 6 rotatable bonds, 0 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(acetonitrile);bis(1-(2-pyridin-1-ium-1-ylethyl)pyridin-1-ium);bis(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);tetrahexafluorophosphate is sourced from PubChem (CID 139191530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).