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

C86H108F12N4O20P2 — CID 139037711

About 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

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 (PubChem CID 139037711) has the molecular formula C86H108F12N4O20P2 and a molecular weight of 1807.74 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 139037711
• Molecular Formula: C86H108F12N4O20P2
• Molecular Weight: 1807.74 g/mol
• Exact Mass: 1806.68
• IUPAC Name: 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
• SMILES: CC#N.CC#N.C[n+]1ccc(-c2ccc(-c3cc[n+](C)cc3)cc2)cc1.Cc1c2cc3c4cc2c(C)c2cc5c(cc12)OCCOCCOCCOCCOc1cc2c(C)c6cc(c(cc6c(C)c2cc1OCCOCCOCCOCCO5)OCCOCCOCCOCCO4)OCCOCCOCCOCCO3.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
• InChI: InChI=1S/C64H84O20.C18H18N2.2C2H3N.2F6P/c1-45-49-37-57-59-39-51(49)46(2)52-40-60-58(38-50(45)52)78-30-22-70-14-6-66-10-18-74-26-34-82-62-42-54-47(3)53-41-61(81-33-25-73-17-9-65-5-13-69-21-29-77-57)63(83-35-27-75-19-11-67-7-15-71-23-31-79-59)43-55(53)48(4)56(54)44-64(62)84-36-28-76-20-12-68-8-16-72-24-32-80-60;1-19-11-7-17(8-12-19)15-3-5-16(6-4-15)18-9-13-20(2)14-10-18;2*1-2-3;2*1-7(2,3,4,5)6/h37-44H,5-36H2,1-4H3;3-14H,1-2H3;2*1H3;;/q;+2;;;2*-1
• InChIKey: QLKLJZKAPZCMHD-UHFFFAOYSA-N
• XLogP: 19.00
• TPSA: 239.94 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 2
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1807.74
LogP ≤ 5	19.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC#N.CC#N.C[n+]1ccc(-c2ccc(-c3cc[n+](C)cc3)cc2)cc1.Cc1c2cc3c4cc2c(C)c2cc5c(cc12)OCCOCCOCCOCCOc1cc2c(C)c6cc(c(cc6c(C)c2cc1OCCOCCOCCOCCO5)OCCOCCOCCOCCO4)OCCOCCOCCOCCO3.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.

What is the InChIKey of 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?

The InChIKey is QLKLJZKAPZCMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H84O20.C18H18N2.2C2H3N.2F6P/c1-45-49-37-57-59-39-51(49)46(2)52-40-60-58(38-50(45)52)78-30-22-70-14-6-66-10-18-74-26-34-82-62-42-54-47(3)53-41-61(81-33-25-73-17-9-65-5-13-69-21-29-77-57)63(83-35-27-75-19-11-67-7-15-71-23-31-79-59)43-55(53)48(4)56(54)44-64(62)84-36-28-76-20-12-68-8-16-72-24-32-80-60;1-19-11-7-17(8-12-19)15-3-5-16(6-4-15)18-9-13-20(2)14-10-18;2*1-2-3;2*1-7(2,3,4,5)6/h37-44H,5-36H2,1-4H3;3-14H,1-2H3;2*1H3;;/q;+2;;;2*-1.

What are the key properties of 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?

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 has a molecular weight of 1807.74 g/mol, XLogP of 19.00, 2 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 139037711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).