5,8,14,17,23,26,32,35-octakis(hexylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene

C80H114N8S8 — CID 135493206

About 5,8,14,17,23,26,32,35-octakis(hexylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene

5,8,14,17,23,26,32,35-octakis(hexylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene (PubChem CID 135493206) has the molecular formula C80H114N8S8 and a molecular weight of 1444.38 g/mol. Its IUPAC name is 5,8,14,17,23,26,32,35-octakis(hexylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene.

Molecular Properties

• Compound Name: 5,8,14,17,23,26,32,35-octakis(hexylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
• PubChem CID: 135493206
• Molecular Formula: C80H114N8S8
• Molecular Weight: 1444.38 g/mol
• Exact Mass: 1442.69
• IUPAC Name: 5,8,14,17,23,26,32,35-octakis(hexylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
• SMILES: CCCCCCSc1ccc(SCCCCCC)c2c1-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1c(SCCCCCC)ccc(SCCCCCC)c41)-c1c(SCCCCCC)ccc(SCCCCCC)c1-3)c1c(SCCCCCC)ccc(SCCCCCC)c21
• InChI: InChI=1S/C80H114N8S8/c1-9-17-25-33-49-89-57-41-42-58(90-50-34-26-18-10-2)66-65(57)73-81-74(66)86-76-69-61(93-53-37-29-21-13-5)45-46-62(94-54-38-30-22-14-6)70(69)78(83-76)88-80-72-64(96-56-40-32-24-16-8)48-47-63(95-55-39-31-23-15-7)71(72)79(84-80)87-77-68-60(92-52-36-28-20-12-4)44-43-59(67(68)75(82-77)85-73)91-51-35-27-19-11-3/h41-48H,9-40,49-56H2,1-8H3,(H2,81,82,83,84,85,86,87,88)
• InChIKey: SCQSBWSSUZBRDZ-UHFFFAOYSA-N
• XLogP: 28.25
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 48
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1444.38
LogP ≤ 5	28.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,8,14,17,23,26,32,35-octakis(hexylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?

The IUPAC name of 5,8,14,17,23,26,32,35-octakis(hexylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene (CID 135493206) is 5,8,14,17,23,26,32,35-octakis(hexylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene.

What is the SMILES notation for 5,8,14,17,23,26,32,35-octakis(hexylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?

The canonical SMILES for 5,8,14,17,23,26,32,35-octakis(hexylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene is CCCCCCSc1ccc(SCCCCCC)c2c1-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1c(SCCCCCC)ccc(SCCCCCC)c41)-c1c(SCCCCCC)ccc(SCCCCCC)c1-3)c1c(SCCCCCC)ccc(SCCCCCC)c21.

What is the InChIKey of 5,8,14,17,23,26,32,35-octakis(hexylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?

The InChIKey is SCQSBWSSUZBRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H114N8S8/c1-9-17-25-33-49-89-57-41-42-58(90-50-34-26-18-10-2)66-65(57)73-81-74(66)86-76-69-61(93-53-37-29-21-13-5)45-46-62(94-54-38-30-22-14-6)70(69)78(83-76)88-80-72-64(96-56-40-32-24-16-8)48-47-63(95-55-39-31-23-15-7)71(72)79(84-80)87-77-68-60(92-52-36-28-20-12-4)44-43-59(67(68)75(82-77)85-73)91-51-35-27-19-11-3/h41-48H,9-40,49-56H2,1-8H3,(H2,81,82,83,84,85,86,87,88).

What are the key properties of 5,8,14,17,23,26,32,35-octakis(hexylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?

5,8,14,17,23,26,32,35-octakis(hexylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene has a molecular weight of 1444.38 g/mol, XLogP of 28.25, 48 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5,8,14,17,23,26,32,35-octakis(hexylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene is sourced from PubChem (CID 135493206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).