bis(acetonitrile);2-(1,3-dithiol-2-ylidene)-1,3-dithiole;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

C118H146F24N6O24P4S4 — CID 139201762

About bis(acetonitrile);2-(1,3-dithiol-2-ylidene)-1,3-dithiole;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

bis(acetonitrile);2-(1,3-dithiol-2-ylidene)-1,3-dithiole;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 (PubChem CID 139201762) has the molecular formula C118H146F24N6O24P4S4 and a molecular weight of 2740.60 g/mol. Its IUPAC name is bis(acetonitrile);2-(1,3-dithiol-2-ylidene)-1,3-dithiole;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.

Molecular Properties

• Compound Name: bis(acetonitrile);2-(1,3-dithiol-2-ylidene)-1,3-dithiole;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
• PubChem CID: 139201762
• Molecular Formula: C118H146F24N6O24P4S4
• Molecular Weight: 2740.60 g/mol
• Exact Mass: 2738.78
• IUPAC Name: bis(acetonitrile);2-(1,3-dithiol-2-ylidene)-1,3-dithiole;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
• SMILES: C1=CSC(=C2SC=CS2)S1.CC#N.CC#N.CC12c3ccccc3C3(C)c4cc5c(cc41)OCCOCCOCCOCCOc1cc4c(cc1OCCOCCOCCOCCO5)C1(C)c5ccccc5C4(C)c4cc5c(cc41)OCCOCCOCCOCCOc1cc3c2cc1OCCOCCOCCOCCO5.COCC[n+]1ccc(-c2cc[n+](CCOC)cc2)cc1.COCC[n+]1ccc(-c2cc[n+](CCOC)cc2)cc1.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
• InChI: InChI=1S/C76H92O20.2C16H22N2O2.C6H4S4.2C2H3N.4F6P/c1-73-53-9-5-6-10-54(53)74(2)59-47-67-65(45-57(59)73)89-37-29-81-21-13-77-17-25-85-33-41-93-69-49-61-63(51-71(69)95-43-35-87-27-19-79-15-23-83-31-39-91-67)76(4)56-12-8-7-11-55(56)75(61,3)62-50-70-72(52-64(62)76)96-44-36-88-28-20-80-16-24-84-32-40-92-68-48-60(74)58(73)46-66(68)90-38-30-82-22-14-78-18-26-86-34-42-94-70;2*1-19-13-11-17-7-3-15(4-8-17)16-5-9-18(10-6-16)12-14-20-2;1-2-8-5(7-1)6-9-3-4-10-6;2*1-2-3;4*1-7(2,3,4,5)6/h5-12,45-52H,13-44H2,1-4H3;2*3-10H,11-14H2,1-2H3;1-4H;2*1H3;;;;/q;2*+2;;;;4*-1
• InChIKey: GJQLXGZNBWVSJR-UHFFFAOYSA-N
• XLogP: 30.38
• TPSA: 284.62 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 14
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2740.60
LogP ≤ 5	30.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(acetonitrile);2-(1,3-dithiol-2-ylidene)-1,3-dithiole;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?

The IUPAC name of bis(acetonitrile);2-(1,3-dithiol-2-ylidene)-1,3-dithiole;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 139201762) is bis(acetonitrile);2-(1,3-dithiol-2-ylidene)-1,3-dithiole;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.

What is the SMILES notation for bis(acetonitrile);2-(1,3-dithiol-2-ylidene)-1,3-dithiole;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?

The canonical SMILES for bis(acetonitrile);2-(1,3-dithiol-2-ylidene)-1,3-dithiole;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 is C1=CSC(=C2SC=CS2)S1.CC#N.CC#N.CC12c3ccccc3C3(C)c4cc5c(cc41)OCCOCCOCCOCCOc1cc4c(cc1OCCOCCOCCOCCO5)C1(C)c5ccccc5C4(C)c4cc5c(cc41)OCCOCCOCCOCCOc1cc3c2cc1OCCOCCOCCOCCO5.COCC[n+]1ccc(-c2cc[n+](CCOC)cc2)cc1.COCC[n+]1ccc(-c2cc[n+](CCOC)cc2)cc1.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.

What is the InChIKey of bis(acetonitrile);2-(1,3-dithiol-2-ylidene)-1,3-dithiole;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?

The InChIKey is GJQLXGZNBWVSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H92O20.2C16H22N2O2.C6H4S4.2C2H3N.4F6P/c1-73-53-9-5-6-10-54(53)74(2)59-47-67-65(45-57(59)73)89-37-29-81-21-13-77-17-25-85-33-41-93-69-49-61-63(51-71(69)95-43-35-87-27-19-79-15-23-83-31-39-91-67)76(4)56-12-8-7-11-55(56)75(61,3)62-50-70-72(52-64(62)76)96-44-36-88-28-20-80-16-24-84-32-40-92-68-48-60(74)58(73)46-66(68)90-38-30-82-22-14-78-18-26-86-34-42-94-70;2*1-19-13-11-17-7-3-15(4-8-17)16-5-9-18(10-6-16)12-14-20-2;1-2-8-5(7-1)6-9-3-4-10-6;2*1-2-3;4*1-7(2,3,4,5)6/h5-12,45-52H,13-44H2,1-4H3;2*3-10H,11-14H2,1-2H3;1-4H;2*1H3;;;;/q;2*+2;;;;4*-1.

What are the key properties of bis(acetonitrile);2-(1,3-dithiol-2-ylidene)-1,3-dithiole;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?

bis(acetonitrile);2-(1,3-dithiol-2-ylidene)-1,3-dithiole;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 has a molecular weight of 2740.60 g/mol, XLogP of 30.38, 14 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for bis(acetonitrile);2-(1,3-dithiol-2-ylidene)-1,3-dithiole;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 is sourced from PubChem (CID 139201762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).