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

C85H112Cl3F12N5O21P2 — CID 139037710

About 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

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 (PubChem CID 139037710) has the molecular formula C85H112Cl3F12N5O21P2 and a molecular weight of 1936.13 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 139037710
• Molecular Formula: C85H112Cl3F12N5O21P2
• Molecular Weight: 1936.13 g/mol
• Exact Mass: 1933.62
• IUPAC Name: 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
• SMILES: CC#N.CC#N.CC#N.C[n+]1ccc(C=Cc2cc[n+](C)cc2)cc1.Cc1c2cc3c4cc2c(C)c2cc5c(cc12)OCCOCCOCCOCCOc1cc2c(C)c6cc(c(cc6c(C)c2cc1OCCOCCOCCOCCO5)OCCOCCOCCOCCO4)OCCOCCOCCOCCO3.ClC(Cl)Cl.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O
• InChI: InChI=1S/C64H84O20.C14H16N2.3C2H3N.CHCl3.2F6P.H2O/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;1-15-9-5-13(6-10-15)3-4-14-7-11-16(2)12-8-14;3*1-2-3;2-1(3)4;2*1-7(2,3,4,5)6;/h37-44H,5-36H2,1-4H3;3-12H,1-2H3;3*1H3;1H;;;1H2/q;+2;;;;;2*-1
• InChIKey: QDDRVRWZLLPRTN-UHFFFAOYSA-N
• XLogP: 19.53
• TPSA: 295.23 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 2
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1936.13
LogP ≤ 5	19.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC#N.CC#N.CC#N.C[n+]1ccc(C=Cc2cc[n+](C)cc2)cc1.Cc1c2cc3c4cc2c(C)c2cc5c(cc12)OCCOCCOCCOCCOc1cc2c(C)c6cc(c(cc6c(C)c2cc1OCCOCCOCCOCCO5)OCCOCCOCCOCCO4)OCCOCCOCCOCCO3.ClC(Cl)Cl.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O.

What is the InChIKey of 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?

The InChIKey is QDDRVRWZLLPRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H84O20.C14H16N2.3C2H3N.CHCl3.2F6P.H2O/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;1-15-9-5-13(6-10-15)3-4-14-7-11-16(2)12-8-14;3*1-2-3;2-1(3)4;2*1-7(2,3,4,5)6;/h37-44H,5-36H2,1-4H3;3-12H,1-2H3;3*1H3;1H;;;1H2/q;+2;;;;;2*-1;.

What are the key properties of 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?

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 has a molecular weight of 1936.13 g/mol, XLogP of 19.53, 2 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 139037710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).