43,52-dipyridin-4-yl-8,11,14,17,22,25,28,31-octaoxa-57,58,59,60-tetrazanonacyclo[36.9.9.218,21.139,42.144,47.148,51.153,56.02,7.032,37]dohexaconta-1(48),2,4,6,18(62),19,21(61),32,34,36,38(56),39,41,43,45,47(59),49,51,53(57),54-icosaene

C60H54N6O8 — CID 135540885

About 43,52-dipyridin-4-yl-8,11,14,17,22,25,28,31-octaoxa-57,58,59,60-tetrazanonacyclo[36.9.9.218,21.139,42.144,47.148,51.153,56.02,7.032,37]dohexaconta-1(48),2,4,6,18(62),19,21(61),32,34,36,38(56),39,41,43,45,47(59),49,51,53(57),54-icosaene

43,52-dipyridin-4-yl-8,11,14,17,22,25,28,31-octaoxa-57,58,59,60-tetrazanonacyclo[36.9.9.218,21.139,42.144,47.148,51.153,56.02,7.032,37]dohexaconta-1(48),2,4,6,18(62),19,21(61),32,34,36,38(56),39,41,43,45,47(59),49,51,53(57),54-icosaene (PubChem CID 135540885) has the molecular formula C60H54N6O8 and a molecular weight of 987.13 g/mol. Its IUPAC name is 43,52-dipyridin-4-yl-8,11,14,17,22,25,28,31-octaoxa-57,58,59,60-tetrazanonacyclo[36.9.9.218,21.139,42.144,47.148,51.153,56.02,7.032,37]dohexaconta-1(48),2,4,6,18(62),19,21(61),32,34,36,38(56),39,41,43,45,47(59),49,51,53(57),54-icosaene.

Molecular Properties

• Compound Name: 43,52-dipyridin-4-yl-8,11,14,17,22,25,28,31-octaoxa-57,58,59,60-tetrazanonacyclo[36.9.9.218,21.139,42.144,47.148,51.153,56.02,7.032,37]dohexaconta-1(48),2,4,6,18(62),19,21(61),32,34,36,38(56),39,41,43,45,47(59),49,51,53(57),54-icosaene
• PubChem CID: 135540885
• Molecular Formula: C60H54N6O8
• Molecular Weight: 987.13 g/mol
• Exact Mass: 986.40
• IUPAC Name: 43,52-dipyridin-4-yl-8,11,14,17,22,25,28,31-octaoxa-57,58,59,60-tetrazanonacyclo[36.9.9.218,21.139,42.144,47.148,51.153,56.02,7.032,37]dohexaconta-1(48),2,4,6,18(62),19,21(61),32,34,36,38(56),39,41,43,45,47(59),49,51,53(57),54-icosaene
• SMILES: C1=Cc2nc1c(-c1ccncc1)c1ccc([nH]1)c1c3nc(c(-c4ccncc4)c4ccc([nH]4)c2-c2ccccc2OCCOCCOCCOc2ccc(cc2)OCCOCCOCCOc2ccccc2-1)C=C3
• InChI: InChI=1S/C60H54N6O8/c1-3-7-55-45(5-1)59-51-17-13-47(63-51)57(41-21-25-61-26-22-41)49-15-19-53(65-49)60(54-20-16-50(66-54)58(42-23-27-62-28-24-42)48-14-18-52(59)64-48)46-6-2-4-8-56(46)74-40-36-70-32-30-68-34-38-72-44-11-9-43(10-12-44)71-37-33-67-29-31-69-35-39-73-55/h1-28,63,66H,29-40H2/b57-47-,57-49-,58-48-,58-50-,59-51-,59-52+,60-53-,60-54+
• InChIKey: BNUSGCMSRKQRHS-HZQQBIQLSA-N
• XLogP: 11.41
• TPSA: 156.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 2
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	987.13
LogP ≤ 5	11.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 43,52-dipyridin-4-yl-8,11,14,17,22,25,28,31-octaoxa-57,58,59,60-tetrazanonacyclo[36.9.9.218,21.139,42.144,47.148,51.153,56.02,7.032,37]dohexaconta-1(48),2,4,6,18(62),19,21(61),32,34,36,38(56),39,41,43,45,47(59),49,51,53(57),54-icosaene?

The IUPAC name of 43,52-dipyridin-4-yl-8,11,14,17,22,25,28,31-octaoxa-57,58,59,60-tetrazanonacyclo[36.9.9.218,21.139,42.144,47.148,51.153,56.02,7.032,37]dohexaconta-1(48),2,4,6,18(62),19,21(61),32,34,36,38(56),39,41,43,45,47(59),49,51,53(57),54-icosaene (CID 135540885) is 43,52-dipyridin-4-yl-8,11,14,17,22,25,28,31-octaoxa-57,58,59,60-tetrazanonacyclo[36.9.9.218,21.139,42.144,47.148,51.153,56.02,7.032,37]dohexaconta-1(48),2,4,6,18(62),19,21(61),32,34,36,38(56),39,41,43,45,47(59),49,51,53(57),54-icosaene.

What is the SMILES notation for 43,52-dipyridin-4-yl-8,11,14,17,22,25,28,31-octaoxa-57,58,59,60-tetrazanonacyclo[36.9.9.218,21.139,42.144,47.148,51.153,56.02,7.032,37]dohexaconta-1(48),2,4,6,18(62),19,21(61),32,34,36,38(56),39,41,43,45,47(59),49,51,53(57),54-icosaene?

The canonical SMILES for 43,52-dipyridin-4-yl-8,11,14,17,22,25,28,31-octaoxa-57,58,59,60-tetrazanonacyclo[36.9.9.218,21.139,42.144,47.148,51.153,56.02,7.032,37]dohexaconta-1(48),2,4,6,18(62),19,21(61),32,34,36,38(56),39,41,43,45,47(59),49,51,53(57),54-icosaene is C1=Cc2nc1c(-c1ccncc1)c1ccc([nH]1)c1c3nc(c(-c4ccncc4)c4ccc([nH]4)c2-c2ccccc2OCCOCCOCCOc2ccc(cc2)OCCOCCOCCOc2ccccc2-1)C=C3.

What is the InChIKey of 43,52-dipyridin-4-yl-8,11,14,17,22,25,28,31-octaoxa-57,58,59,60-tetrazanonacyclo[36.9.9.218,21.139,42.144,47.148,51.153,56.02,7.032,37]dohexaconta-1(48),2,4,6,18(62),19,21(61),32,34,36,38(56),39,41,43,45,47(59),49,51,53(57),54-icosaene?

The InChIKey is BNUSGCMSRKQRHS-HZQQBIQLSA-N. The full InChI is InChI=1S/C60H54N6O8/c1-3-7-55-45(5-1)59-51-17-13-47(63-51)57(41-21-25-61-26-22-41)49-15-19-53(65-49)60(54-20-16-50(66-54)58(42-23-27-62-28-24-42)48-14-18-52(59)64-48)46-6-2-4-8-56(46)74-40-36-70-32-30-68-34-38-72-44-11-9-43(10-12-44)71-37-33-67-29-31-69-35-39-73-55/h1-28,63,66H,29-40H2/b57-47-,57-49-,58-48-,58-50-,59-51-,59-52+,60-53-,60-54+.

What are the key properties of 43,52-dipyridin-4-yl-8,11,14,17,22,25,28,31-octaoxa-57,58,59,60-tetrazanonacyclo[36.9.9.218,21.139,42.144,47.148,51.153,56.02,7.032,37]dohexaconta-1(48),2,4,6,18(62),19,21(61),32,34,36,38(56),39,41,43,45,47(59),49,51,53(57),54-icosaene?

43,52-dipyridin-4-yl-8,11,14,17,22,25,28,31-octaoxa-57,58,59,60-tetrazanonacyclo[36.9.9.218,21.139,42.144,47.148,51.153,56.02,7.032,37]dohexaconta-1(48),2,4,6,18(62),19,21(61),32,34,36,38(56),39,41,43,45,47(59),49,51,53(57),54-icosaene has a molecular weight of 987.13 g/mol, XLogP of 11.41, 2 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 43,52-dipyridin-4-yl-8,11,14,17,22,25,28,31-octaoxa-57,58,59,60-tetrazanonacyclo[36.9.9.218,21.139,42.144,47.148,51.153,56.02,7.032,37]dohexaconta-1(48),2,4,6,18(62),19,21(61),32,34,36,38(56),39,41,43,45,47(59),49,51,53(57),54-icosaene is sourced from PubChem (CID 135540885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).