bis(42-phenylmethoxy-4,7,10,13,16,22,25,28,31,34,38,46-dodecaoxa-48-azapentacyclo[17.17.11.13,35.117,21.140,44]pentaconta-1,3(49),17(50),18,20,35,40,42,44(48)-nonaene-39,45-dione);triphenyl-[[4-[[4-[1-[[4-[[4-[1-[[4-(triphenylphosphaniumylmethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]phosphanium;hexahexafluorophosphate

C168H172F36N6O30P8 — CID 25188751

About bis(42-phenylmethoxy-4,7,10,13,16,22,25,28,31,34,38,46-dodecaoxa-48-azapentacyclo[17.17.11.13,35.117,21.140,44]pentaconta-1,3(49),17(50),18,20,35,40,42,44(48)-nonaene-39,45-dione);triphenyl-[[4-[[4-[1-[[4-[[4-[1-[[4-(triphenylphosphaniumylmethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]phosphanium;hexahexafluorophosphate

bis(42-phenylmethoxy-4,7,10,13,16,22,25,28,31,34,38,46-dodecaoxa-48-azapentacyclo[17.17.11.13,35.117,21.140,44]pentaconta-1,3(49),17(50),18,20,35,40,42,44(48)-nonaene-39,45-dione);triphenyl-[[4-[[4-[1-[[4-[[4-[1-[[4-(triphenylphosphaniumylmethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]phosphanium;hexahexafluorophosphate (PubChem CID 25188751) has the molecular formula C168H172F36N6O30P8 and a molecular weight of 3686.96 g/mol. Its IUPAC name is bis(42-phenylmethoxy-4,7,10,13,16,22,25,28,31,34,38,46-dodecaoxa-48-azapentacyclo[17.17.11.13,35.117,21.140,44]pentaconta-1,3(49),17(50),18,20,35,40,42,44(48)-nonaene-39,45-dione);triphenyl-[[4-[[4-[1-[[4-[[4-[1-[[4-(triphenylphosphaniumylmethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]phosphanium;hexahexafluorophosphate.

Molecular Properties

• Compound Name: bis(42-phenylmethoxy-4,7,10,13,16,22,25,28,31,34,38,46-dodecaoxa-48-azapentacyclo[17.17.11.13,35.117,21.140,44]pentaconta-1,3(49),17(50),18,20,35,40,42,44(48)-nonaene-39,45-dione);triphenyl-[[4-[[4-[1-[[4-[[4-[1-[[4-(triphenylphosphaniumylmethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]phosphanium;hexahexafluorophosphate
• PubChem CID: 25188751
• Molecular Formula: C168H172F36N6O30P8
• Molecular Weight: 3686.96 g/mol
• Exact Mass: 3684.94
• IUPAC Name: bis(42-phenylmethoxy-4,7,10,13,16,22,25,28,31,34,38,46-dodecaoxa-48-azapentacyclo[17.17.11.13,35.117,21.140,44]pentaconta-1,3(49),17(50),18,20,35,40,42,44(48)-nonaene-39,45-dione);triphenyl-[[4-[[4-[1-[[4-[[4-[1-[[4-(triphenylphosphaniumylmethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]phosphanium;hexahexafluorophosphate
• SMILES: 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.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O=C1OCc2cc3cc(c2)OCCOCCOCCOCCOc2cc(cc(c2)OCCOCCOCCOCCO3)COC(=O)c2cc(OCc3ccccc3)cc1n2.O=C1OCc2cc3cc(c2)OCCOCCOCCOCCOc2cc(cc(c2)OCCOCCOCCOCCO3)COC(=O)c2cc(OCc3ccccc3)cc1n2.c1ccc([P+](Cc2ccc(C[n+]3ccc(-c4cc[n+](Cc5ccc(C[n+]6ccc(-c7cc[n+](Cc8ccc(C[P+](c9ccccc9)(c9ccccc9)c9ccccc9)cc8)cc7)cc6)cc5)cc4)cc3)cc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C80H70N4P2.2C44H51NO15.6F6P/c1-7-19-75(20-8-1)85(76-21-9-2-10-22-76,77-23-11-3-12-24-77)63-69-39-35-67(36-40-69)61-83-55-47-73(48-56-83)71-43-51-81(52-44-71)59-65-31-33-66(34-32-65)60-82-53-45-72(46-54-82)74-49-57-84(58-50-74)62-68-37-41-70(42-38-68)64-86(78-25-13-4-14-26-78,79-27-15-5-16-28-79)80-29-17-6-18-30-80;2*46-43-41-28-40(58-30-33-4-2-1-3-5-33)29-42(45-41)44(47)60-32-35-24-38-27-39(25-35)57-21-17-53-13-9-49-8-12-52-16-20-56-37-23-34(31-59-43)22-36(26-37)54-18-14-50-10-6-48-7-11-51-15-19-55-38;6*1-7(2,3,4,5)6/h1-58H,59-64H2;2*1-5,22-29H,6-21,30-32H2;;;;;;/q+6;;;6*-1
• InChIKey: ASWKGAYXGWYFOW-UHFFFAOYSA-N
• XLogP: 43.68
• TPSA: 349.56 Ų
• H-Bond Acceptors: 32
• Rotatable Bonds: 26
• Heavy Atoms: 248
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3686.96
LogP ≤ 5	43.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(42-phenylmethoxy-4,7,10,13,16,22,25,28,31,34,38,46-dodecaoxa-48-azapentacyclo[17.17.11.13,35.117,21.140,44]pentaconta-1,3(49),17(50),18,20,35,40,42,44(48)-nonaene-39,45-dione);triphenyl-[[4-[[4-[1-[[4-[[4-[1-[[4-(triphenylphosphaniumylmethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]phosphanium;hexahexafluorophosphate?

The IUPAC name of bis(42-phenylmethoxy-4,7,10,13,16,22,25,28,31,34,38,46-dodecaoxa-48-azapentacyclo[17.17.11.13,35.117,21.140,44]pentaconta-1,3(49),17(50),18,20,35,40,42,44(48)-nonaene-39,45-dione);triphenyl-[[4-[[4-[1-[[4-[[4-[1-[[4-(triphenylphosphaniumylmethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]phosphanium;hexahexafluorophosphate (CID 25188751) is bis(42-phenylmethoxy-4,7,10,13,16,22,25,28,31,34,38,46-dodecaoxa-48-azapentacyclo[17.17.11.13,35.117,21.140,44]pentaconta-1,3(49),17(50),18,20,35,40,42,44(48)-nonaene-39,45-dione);triphenyl-[[4-[[4-[1-[[4-[[4-[1-[[4-(triphenylphosphaniumylmethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]phosphanium;hexahexafluorophosphate.

What is the SMILES notation for bis(42-phenylmethoxy-4,7,10,13,16,22,25,28,31,34,38,46-dodecaoxa-48-azapentacyclo[17.17.11.13,35.117,21.140,44]pentaconta-1,3(49),17(50),18,20,35,40,42,44(48)-nonaene-39,45-dione);triphenyl-[[4-[[4-[1-[[4-[[4-[1-[[4-(triphenylphosphaniumylmethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]phosphanium;hexahexafluorophosphate?

The canonical SMILES for bis(42-phenylmethoxy-4,7,10,13,16,22,25,28,31,34,38,46-dodecaoxa-48-azapentacyclo[17.17.11.13,35.117,21.140,44]pentaconta-1,3(49),17(50),18,20,35,40,42,44(48)-nonaene-39,45-dione);triphenyl-[[4-[[4-[1-[[4-[[4-[1-[[4-(triphenylphosphaniumylmethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]phosphanium;hexahexafluorophosphate is 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.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O=C1OCc2cc3cc(c2)OCCOCCOCCOCCOc2cc(cc(c2)OCCOCCOCCOCCO3)COC(=O)c2cc(OCc3ccccc3)cc1n2.O=C1OCc2cc3cc(c2)OCCOCCOCCOCCOc2cc(cc(c2)OCCOCCOCCOCCO3)COC(=O)c2cc(OCc3ccccc3)cc1n2.c1ccc([P+](Cc2ccc(C[n+]3ccc(-c4cc[n+](Cc5ccc(C[n+]6ccc(-c7cc[n+](Cc8ccc(C[P+](c9ccccc9)(c9ccccc9)c9ccccc9)cc8)cc7)cc6)cc5)cc4)cc3)cc2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of bis(42-phenylmethoxy-4,7,10,13,16,22,25,28,31,34,38,46-dodecaoxa-48-azapentacyclo[17.17.11.13,35.117,21.140,44]pentaconta-1,3(49),17(50),18,20,35,40,42,44(48)-nonaene-39,45-dione);triphenyl-[[4-[[4-[1-[[4-[[4-[1-[[4-(triphenylphosphaniumylmethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]phosphanium;hexahexafluorophosphate?

The InChIKey is ASWKGAYXGWYFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H70N4P2.2C44H51NO15.6F6P/c1-7-19-75(20-8-1)85(76-21-9-2-10-22-76,77-23-11-3-12-24-77)63-69-39-35-67(36-40-69)61-83-55-47-73(48-56-83)71-43-51-81(52-44-71)59-65-31-33-66(34-32-65)60-82-53-45-72(46-54-82)74-49-57-84(58-50-74)62-68-37-41-70(42-38-68)64-86(78-25-13-4-14-26-78,79-27-15-5-16-28-79)80-29-17-6-18-30-80;2*46-43-41-28-40(58-30-33-4-2-1-3-5-33)29-42(45-41)44(47)60-32-35-24-38-27-39(25-35)57-21-17-53-13-9-49-8-12-52-16-20-56-37-23-34(31-59-43)22-36(26-37)54-18-14-50-10-6-48-7-11-51-15-19-55-38;6*1-7(2,3,4,5)6/h1-58H,59-64H2;2*1-5,22-29H,6-21,30-32H2;;;;;;/q+6;;;6*-1.

What are the key properties of bis(42-phenylmethoxy-4,7,10,13,16,22,25,28,31,34,38,46-dodecaoxa-48-azapentacyclo[17.17.11.13,35.117,21.140,44]pentaconta-1,3(49),17(50),18,20,35,40,42,44(48)-nonaene-39,45-dione);triphenyl-[[4-[[4-[1-[[4-[[4-[1-[[4-(triphenylphosphaniumylmethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]phosphanium;hexahexafluorophosphate?

bis(42-phenylmethoxy-4,7,10,13,16,22,25,28,31,34,38,46-dodecaoxa-48-azapentacyclo[17.17.11.13,35.117,21.140,44]pentaconta-1,3(49),17(50),18,20,35,40,42,44(48)-nonaene-39,45-dione);triphenyl-[[4-[[4-[1-[[4-[[4-[1-[[4-(triphenylphosphaniumylmethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]phosphanium;hexahexafluorophosphate has a molecular weight of 3686.96 g/mol, XLogP of 43.68, 26 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for bis(42-phenylmethoxy-4,7,10,13,16,22,25,28,31,34,38,46-dodecaoxa-48-azapentacyclo[17.17.11.13,35.117,21.140,44]pentaconta-1,3(49),17(50),18,20,35,40,42,44(48)-nonaene-39,45-dione);triphenyl-[[4-[[4-[1-[[4-[[4-[1-[[4-(triphenylphosphaniumylmethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]phosphanium;hexahexafluorophosphate is sourced from PubChem (CID 25188751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).