tetrakis(acetonitrile);bis(dibenzylazanium);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

C112H136F12N6O20P2 — CID 139091537

About tetrakis(acetonitrile);bis(dibenzylazanium);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

tetrakis(acetonitrile);bis(dibenzylazanium);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 (PubChem CID 139091537) has the molecular formula C112H136F12N6O20P2 and a molecular weight of 2176.27 g/mol. Its IUPAC name is tetrakis(acetonitrile);bis(dibenzylazanium);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.

Molecular Properties

• Compound Name: tetrakis(acetonitrile);bis(dibenzylazanium);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
• PubChem CID: 139091537
• Molecular Formula: C112H136F12N6O20P2
• Molecular Weight: 2176.27 g/mol
• Exact Mass: 2174.91
• IUPAC Name: tetrakis(acetonitrile);bis(dibenzylazanium);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
• SMILES: CC#N.CC#N.CC#N.CC#N.CC12c3ccccc3C3(C)c4cc5c(cc41)OCCOCCOCCOCCOc1cc4c(cc1OCCOCCOCCOCCO5)C1(C)c5ccccc5C4(C)c4cc5c(cc41)OCCOCCOCCOCCOc1cc3c2cc1OCCOCCOCCOCCO5.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.c1ccc(C[NH2+]Cc2ccccc2)cc1.c1ccc(C[NH2+]Cc2ccccc2)cc1
• InChI: InChI=1S/C76H92O20.2C14H15N.4C2H3N.2F6P/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*1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14;4*1-2-3;2*1-7(2,3,4,5)6/h5-12,45-52H,13-44H2,1-4H3;2*1-10,15H,11-12H2;4*1H3;;/q;;;;;;;2*-1/p+2
• InChIKey: NKQMABZVRFBCCF-UHFFFAOYSA-P
• XLogP: 22.11
• TPSA: 312.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 8
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2176.27
LogP ≤ 5	22.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tetrakis(acetonitrile);bis(dibenzylazanium);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?

The IUPAC name of tetrakis(acetonitrile);bis(dibenzylazanium);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 139091537) is tetrakis(acetonitrile);bis(dibenzylazanium);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.

What is the SMILES notation for tetrakis(acetonitrile);bis(dibenzylazanium);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?

The canonical SMILES for tetrakis(acetonitrile);bis(dibenzylazanium);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 is CC#N.CC#N.CC#N.CC#N.CC12c3ccccc3C3(C)c4cc5c(cc41)OCCOCCOCCOCCOc1cc4c(cc1OCCOCCOCCOCCO5)C1(C)c5ccccc5C4(C)c4cc5c(cc41)OCCOCCOCCOCCOc1cc3c2cc1OCCOCCOCCOCCO5.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.c1ccc(C[NH2+]Cc2ccccc2)cc1.c1ccc(C[NH2+]Cc2ccccc2)cc1.

What is the InChIKey of tetrakis(acetonitrile);bis(dibenzylazanium);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?

The InChIKey is NKQMABZVRFBCCF-UHFFFAOYSA-P. The full InChI is InChI=1S/C76H92O20.2C14H15N.4C2H3N.2F6P/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*1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14;4*1-2-3;2*1-7(2,3,4,5)6/h5-12,45-52H,13-44H2,1-4H3;2*1-10,15H,11-12H2;4*1H3;;/q;;;;;;;2*-1/p+2.

What are the key properties of tetrakis(acetonitrile);bis(dibenzylazanium);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?

tetrakis(acetonitrile);bis(dibenzylazanium);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 has a molecular weight of 2176.27 g/mol, XLogP of 22.11, 8 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis(acetonitrile);bis(dibenzylazanium);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 is sourced from PubChem (CID 139091537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).