41,45,50,54-tetrahexyl-40,46,49,55-tetramethyl-7,32-dioxa-19,20-dithia-57,58,59,60-tetrazaoctacyclo[36.9.9.12,6.133,37.139,42.144,47.148,51.153,56]dohexaconta-1(48),2(62),3,5,33,35,37(61),38(56),39,41,43,45,47(59),49,51,53(57),54-heptadecaene

C82H120N4O2S2 — CID 136835177

About 41,45,50,54-tetrahexyl-40,46,49,55-tetramethyl-7,32-dioxa-19,20-dithia-57,58,59,60-tetrazaoctacyclo[36.9.9.12,6.133,37.139,42.144,47.148,51.153,56]dohexaconta-1(48),2(62),3,5,33,35,37(61),38(56),39,41,43,45,47(59),49,51,53(57),54-heptadecaene

41,45,50,54-tetrahexyl-40,46,49,55-tetramethyl-7,32-dioxa-19,20-dithia-57,58,59,60-tetrazaoctacyclo[36.9.9.12,6.133,37.139,42.144,47.148,51.153,56]dohexaconta-1(48),2(62),3,5,33,35,37(61),38(56),39,41,43,45,47(59),49,51,53(57),54-heptadecaene (PubChem CID 136835177) has the molecular formula C82H120N4O2S2 and a molecular weight of 1258.02 g/mol. Its IUPAC name is 41,45,50,54-tetrahexyl-40,46,49,55-tetramethyl-7,32-dioxa-19,20-dithia-57,58,59,60-tetrazaoctacyclo[36.9.9.12,6.133,37.139,42.144,47.148,51.153,56]dohexaconta-1(48),2(62),3,5,33,35,37(61),38(56),39,41,43,45,47(59),49,51,53(57),54-heptadecaene.

Molecular Properties

• Compound Name: 41,45,50,54-tetrahexyl-40,46,49,55-tetramethyl-7,32-dioxa-19,20-dithia-57,58,59,60-tetrazaoctacyclo[36.9.9.12,6.133,37.139,42.144,47.148,51.153,56]dohexaconta-1(48),2(62),3,5,33,35,37(61),38(56),39,41,43,45,47(59),49,51,53(57),54-heptadecaene
• PubChem CID: 136835177
• Molecular Formula: C82H120N4O2S2
• Molecular Weight: 1258.02 g/mol
• Exact Mass: 1256.89
• IUPAC Name: 41,45,50,54-tetrahexyl-40,46,49,55-tetramethyl-7,32-dioxa-19,20-dithia-57,58,59,60-tetrazaoctacyclo[36.9.9.12,6.133,37.139,42.144,47.148,51.153,56]dohexaconta-1(48),2(62),3,5,33,35,37(61),38(56),39,41,43,45,47(59),49,51,53(57),54-heptadecaene
• SMILES: CCCCCCC1=C(C)c2nc1cc1[nH]c(c(C)c1CCCCCC)c1c3nc(cc4[nH]c(c(C)c4CCCCCC)c2-c2cccc(c2)OCCCCCCCCCCCSSCCCCCCCCCCCOc2cccc-1c2)C(CCCCCC)=C3C
• InChI: InChI=1S/C82H120N4O2S2/c1-9-13-17-35-49-69-61(5)79-77-65-45-43-47-67(57-65)87-53-39-31-27-23-21-25-29-33-41-55-89-90-56-42-34-30-26-22-24-28-32-40-54-88-68-48-44-46-66(58-68)78(81-62(6)70(50-36-18-14-10-2)74(84-81)59-73(69)83-79)82-64(8)72(52-38-20-16-12-4)76(86-82)60-75-71(51-37-19-15-11-3)63(7)80(77)85-75/h43-48,57-60,83,86H,9-42,49-56H2,1-8H3/b73-59-,74-59+,75-60-,76-60+,79-77-,80-77+,81-78+,82-78-
• InChIKey: BEDNBBLBOSQHNP-ZOFHTSEHSA-N
• XLogP: 26.49
• TPSA: 75.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1258.02
LogP ≤ 5	26.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 41,45,50,54-tetrahexyl-40,46,49,55-tetramethyl-7,32-dioxa-19,20-dithia-57,58,59,60-tetrazaoctacyclo[36.9.9.12,6.133,37.139,42.144,47.148,51.153,56]dohexaconta-1(48),2(62),3,5,33,35,37(61),38(56),39,41,43,45,47(59),49,51,53(57),54-heptadecaene?

The IUPAC name of 41,45,50,54-tetrahexyl-40,46,49,55-tetramethyl-7,32-dioxa-19,20-dithia-57,58,59,60-tetrazaoctacyclo[36.9.9.12,6.133,37.139,42.144,47.148,51.153,56]dohexaconta-1(48),2(62),3,5,33,35,37(61),38(56),39,41,43,45,47(59),49,51,53(57),54-heptadecaene (CID 136835177) is 41,45,50,54-tetrahexyl-40,46,49,55-tetramethyl-7,32-dioxa-19,20-dithia-57,58,59,60-tetrazaoctacyclo[36.9.9.12,6.133,37.139,42.144,47.148,51.153,56]dohexaconta-1(48),2(62),3,5,33,35,37(61),38(56),39,41,43,45,47(59),49,51,53(57),54-heptadecaene.

What is the SMILES notation for 41,45,50,54-tetrahexyl-40,46,49,55-tetramethyl-7,32-dioxa-19,20-dithia-57,58,59,60-tetrazaoctacyclo[36.9.9.12,6.133,37.139,42.144,47.148,51.153,56]dohexaconta-1(48),2(62),3,5,33,35,37(61),38(56),39,41,43,45,47(59),49,51,53(57),54-heptadecaene?

The canonical SMILES for 41,45,50,54-tetrahexyl-40,46,49,55-tetramethyl-7,32-dioxa-19,20-dithia-57,58,59,60-tetrazaoctacyclo[36.9.9.12,6.133,37.139,42.144,47.148,51.153,56]dohexaconta-1(48),2(62),3,5,33,35,37(61),38(56),39,41,43,45,47(59),49,51,53(57),54-heptadecaene is CCCCCCC1=C(C)c2nc1cc1[nH]c(c(C)c1CCCCCC)c1c3nc(cc4[nH]c(c(C)c4CCCCCC)c2-c2cccc(c2)OCCCCCCCCCCCSSCCCCCCCCCCCOc2cccc-1c2)C(CCCCCC)=C3C.

What is the InChIKey of 41,45,50,54-tetrahexyl-40,46,49,55-tetramethyl-7,32-dioxa-19,20-dithia-57,58,59,60-tetrazaoctacyclo[36.9.9.12,6.133,37.139,42.144,47.148,51.153,56]dohexaconta-1(48),2(62),3,5,33,35,37(61),38(56),39,41,43,45,47(59),49,51,53(57),54-heptadecaene?

The InChIKey is BEDNBBLBOSQHNP-ZOFHTSEHSA-N. The full InChI is InChI=1S/C82H120N4O2S2/c1-9-13-17-35-49-69-61(5)79-77-65-45-43-47-67(57-65)87-53-39-31-27-23-21-25-29-33-41-55-89-90-56-42-34-30-26-22-24-28-32-40-54-88-68-48-44-46-66(58-68)78(81-62(6)70(50-36-18-14-10-2)74(84-81)59-73(69)83-79)82-64(8)72(52-38-20-16-12-4)76(86-82)60-75-71(51-37-19-15-11-3)63(7)80(77)85-75/h43-48,57-60,83,86H,9-42,49-56H2,1-8H3/b73-59-,74-59+,75-60-,76-60+,79-77-,80-77+,81-78+,82-78-.

What are the key properties of 41,45,50,54-tetrahexyl-40,46,49,55-tetramethyl-7,32-dioxa-19,20-dithia-57,58,59,60-tetrazaoctacyclo[36.9.9.12,6.133,37.139,42.144,47.148,51.153,56]dohexaconta-1(48),2(62),3,5,33,35,37(61),38(56),39,41,43,45,47(59),49,51,53(57),54-heptadecaene?

41,45,50,54-tetrahexyl-40,46,49,55-tetramethyl-7,32-dioxa-19,20-dithia-57,58,59,60-tetrazaoctacyclo[36.9.9.12,6.133,37.139,42.144,47.148,51.153,56]dohexaconta-1(48),2(62),3,5,33,35,37(61),38(56),39,41,43,45,47(59),49,51,53(57),54-heptadecaene has a molecular weight of 1258.02 g/mol, XLogP of 26.49, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 41,45,50,54-tetrahexyl-40,46,49,55-tetramethyl-7,32-dioxa-19,20-dithia-57,58,59,60-tetrazaoctacyclo[36.9.9.12,6.133,37.139,42.144,47.148,51.153,56]dohexaconta-1(48),2(62),3,5,33,35,37(61),38(56),39,41,43,45,47(59),49,51,53(57),54-heptadecaene is sourced from PubChem (CID 136835177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).