6,7,15,16,24,25,33,34-octakis(2-hexyldecylsulfanyl)-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

C160H274N8S8 — CID 177469480

About 6,7,15,16,24,25,33,34-octakis(2-hexyldecylsulfanyl)-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

6,7,15,16,24,25,33,34-octakis(2-hexyldecylsulfanyl)-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 177469480) has the molecular formula C160H274N8S8 and a molecular weight of 2566.54 g/mol. Its IUPAC name is 6,7,15,16,24,25,33,34-octakis(2-hexyldecylsulfanyl)-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: 6,7,15,16,24,25,33,34-octakis(2-hexyldecylsulfanyl)-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: 177469480
• Molecular Formula: C160H274N8S8
• Molecular Weight: 2566.54 g/mol
• Exact Mass: 2563.95
• IUPAC Name: 6,7,15,16,24,25,33,34-octakis(2-hexyldecylsulfanyl)-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: CCCCCCCCC(CCCCCC)CSc1cc2c(cc1SCC(CCCCCC)CCCCCCCC)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc(SCC(CCCCCC)CCCCCCCC)c(SCC(CCCCCC)CCCCCCCC)cc41)-c1cc(SCC(CCCCCC)CCCCCCCC)c(SCC(CCCCCC)CCCCCCCC)cc1-3)c1cc(SCC(CCCCCC)CCCCCCCC)c(SCC(CCCCCC)CCCCCCCC)cc21
• InChI: InChI=1S/C160H274N8S8/c1-17-33-49-65-73-89-105-129(97-81-57-41-25-9)121-169-145-113-137-138(114-146(145)170-122-130(98-82-58-42-26-10)106-90-74-66-50-34-18-2)154-161-153(137)165-155-139-115-147(171-123-131(99-83-59-43-27-11)107-91-75-67-51-35-19-3)148(172-124-132(100-84-60-44-28-12)108-92-76-68-52-36-20-4)116-140(139)157(162-155)167-159-143-119-151(175-127-135(103-87-63-47-31-15)111-95-79-71-55-39-23-7)152(176-128-136(104-88-64-48-32-16)112-96-80-72-56-40-24-8)120-144(143)160(164-159)168-158-142-118-150(174-126-134(102-86-62-46-30-14)110-94-78-70-54-38-22-6)149(117-141(142)156(163-158)166-154)173-125-133(101-85-61-45-29-13)109-93-77-69-53-37-21-5/h113-120,129-136H,17-112,121-128H2,1-16H3,(H2,161,162,163,164,165,166,167,168)
• InChIKey: VHOSNCDPLUJLOK-UHFFFAOYSA-N
• XLogP: 58.30
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 120
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2566.54
LogP ≤ 5	58.30
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 6,7,15,16,24,25,33,34-octakis(2-hexyldecylsulfanyl)-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 6,7,15,16,24,25,33,34-octakis(2-hexyldecylsulfanyl)-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 177469480) is 6,7,15,16,24,25,33,34-octakis(2-hexyldecylsulfanyl)-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 6,7,15,16,24,25,33,34-octakis(2-hexyldecylsulfanyl)-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 6,7,15,16,24,25,33,34-octakis(2-hexyldecylsulfanyl)-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 CCCCCCCCC(CCCCCC)CSc1cc2c(cc1SCC(CCCCCC)CCCCCCCC)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc(SCC(CCCCCC)CCCCCCCC)c(SCC(CCCCCC)CCCCCCCC)cc41)-c1cc(SCC(CCCCCC)CCCCCCCC)c(SCC(CCCCCC)CCCCCCCC)cc1-3)c1cc(SCC(CCCCCC)CCCCCCCC)c(SCC(CCCCCC)CCCCCCCC)cc21.

What is the InChIKey of 6,7,15,16,24,25,33,34-octakis(2-hexyldecylsulfanyl)-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 VHOSNCDPLUJLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C160H274N8S8/c1-17-33-49-65-73-89-105-129(97-81-57-41-25-9)121-169-145-113-137-138(114-146(145)170-122-130(98-82-58-42-26-10)106-90-74-66-50-34-18-2)154-161-153(137)165-155-139-115-147(171-123-131(99-83-59-43-27-11)107-91-75-67-51-35-19-3)148(172-124-132(100-84-60-44-28-12)108-92-76-68-52-36-20-4)116-140(139)157(162-155)167-159-143-119-151(175-127-135(103-87-63-47-31-15)111-95-79-71-55-39-23-7)152(176-128-136(104-88-64-48-32-16)112-96-80-72-56-40-24-8)120-144(143)160(164-159)168-158-142-118-150(174-126-134(102-86-62-46-30-14)110-94-78-70-54-38-22-6)149(117-141(142)156(163-158)166-154)173-125-133(101-85-61-45-29-13)109-93-77-69-53-37-21-5/h113-120,129-136H,17-112,121-128H2,1-16H3,(H2,161,162,163,164,165,166,167,168).

What are the key properties of 6,7,15,16,24,25,33,34-octakis(2-hexyldecylsulfanyl)-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?

6,7,15,16,24,25,33,34-octakis(2-hexyldecylsulfanyl)-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 2566.54 g/mol, XLogP of 58.30, 120 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7,15,16,24,25,33,34-octakis(2-hexyldecylsulfanyl)-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 177469480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).