5,8,14,17,23,26,32,35-octakis(undecylsulfanyl)-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-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene

C120H194N8S8 — CID 10192551

About 5,8,14,17,23,26,32,35-octakis(undecylsulfanyl)-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-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene

5,8,14,17,23,26,32,35-octakis(undecylsulfanyl)-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-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene (PubChem CID 10192551) has the molecular formula C120H194N8S8 and a molecular weight of 2005.46 g/mol. Its IUPAC name is 5,8,14,17,23,26,32,35-octakis(undecylsulfanyl)-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-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene.

Molecular Properties

• Compound Name: 5,8,14,17,23,26,32,35-octakis(undecylsulfanyl)-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-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene
• PubChem CID: 10192551
• Molecular Formula: C120H194N8S8
• Molecular Weight: 2005.46 g/mol
• Exact Mass: 2003.32
• IUPAC Name: 5,8,14,17,23,26,32,35-octakis(undecylsulfanyl)-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-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene
• SMILES: CCCCCCCCCCCSc1ccc(SCCCCCCCCCCC)c2c1-c1nc3nc(nc4[nH]c(nc5[nH]c(nc-2n1)c1c(SCCCCCCCCCCC)ccc(SCCCCCCCCCCC)c51)c1c(SCCCCCCCCCCC)ccc(SCCCCCCCCCCC)c41)-c1c(SCCCCCCCCCCC)ccc(SCCCCCCCCCCC)c1-3
• InChI: InChI=1S/C120H194N8S8/c1-9-17-25-33-41-49-57-65-73-89-129-97-81-82-98(130-90-74-66-58-50-42-34-26-18-10-2)106-105(97)113-121-114(106)126-116-109-101(133-93-77-69-61-53-45-37-29-21-13-5)85-86-102(134-94-78-70-62-54-46-38-30-22-14-6)110(109)118(123-116)128-120-112-104(136-96-80-72-64-56-48-40-32-24-16-8)88-87-103(135-95-79-71-63-55-47-39-31-23-15-7)111(112)119(124-120)127-117-108-100(132-92-76-68-60-52-44-36-28-20-12-4)84-83-99(107(108)115(122-117)125-113)131-91-75-67-59-51-43-35-27-19-11-3/h81-88H,9-80,89-96H2,1-8H3,(H2,121,122,123,124,125,126,127,128)
• InChIKey: FQYWKJHCWYNCPW-UHFFFAOYSA-N
• XLogP: 43.85
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 88
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2005.46
LogP ≤ 5	43.85
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(undecylsulfanyl)-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-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene?

The IUPAC name of 5,8,14,17,23,26,32,35-octakis(undecylsulfanyl)-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-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene (CID 10192551) is 5,8,14,17,23,26,32,35-octakis(undecylsulfanyl)-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-1,3,5,7,9,11,13,15,17,19,21(38),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(undecylsulfanyl)-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-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene?

The canonical SMILES for 5,8,14,17,23,26,32,35-octakis(undecylsulfanyl)-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-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene is CCCCCCCCCCCSc1ccc(SCCCCCCCCCCC)c2c1-c1nc3nc(nc4[nH]c(nc5[nH]c(nc-2n1)c1c(SCCCCCCCCCCC)ccc(SCCCCCCCCCCC)c51)c1c(SCCCCCCCCCCC)ccc(SCCCCCCCCCCC)c41)-c1c(SCCCCCCCCCCC)ccc(SCCCCCCCCCCC)c1-3.

What is the InChIKey of 5,8,14,17,23,26,32,35-octakis(undecylsulfanyl)-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-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene?

The InChIKey is FQYWKJHCWYNCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C120H194N8S8/c1-9-17-25-33-41-49-57-65-73-89-129-97-81-82-98(130-90-74-66-58-50-42-34-26-18-10-2)106-105(97)113-121-114(106)126-116-109-101(133-93-77-69-61-53-45-37-29-21-13-5)85-86-102(134-94-78-70-62-54-46-38-30-22-14-6)110(109)118(123-116)128-120-112-104(136-96-80-72-64-56-48-40-32-24-16-8)88-87-103(135-95-79-71-63-55-47-39-31-23-15-7)111(112)119(124-120)127-117-108-100(132-92-76-68-60-52-44-36-28-20-12-4)84-83-99(107(108)115(122-117)125-113)131-91-75-67-59-51-43-35-27-19-11-3/h81-88H,9-80,89-96H2,1-8H3,(H2,121,122,123,124,125,126,127,128).

What are the key properties of 5,8,14,17,23,26,32,35-octakis(undecylsulfanyl)-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-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene?

5,8,14,17,23,26,32,35-octakis(undecylsulfanyl)-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-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene has a molecular weight of 2005.46 g/mol, XLogP of 43.85, 88 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(undecylsulfanyl)-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-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene is sourced from PubChem (CID 10192551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).