5,8,14,17,23,26,32,35-octakis[(4-methoxyphenyl)sulfanyl]-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

C88H66N8O8S8 — CID 58794678

About 5,8,14,17,23,26,32,35-octakis[(4-methoxyphenyl)sulfanyl]-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[(4-methoxyphenyl)sulfanyl]-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 58794678) has the molecular formula C88H66N8O8S8 and a molecular weight of 1620.08 g/mol. Its IUPAC name is 5,8,14,17,23,26,32,35-octakis[(4-methoxyphenyl)sulfanyl]-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[(4-methoxyphenyl)sulfanyl]-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: 58794678
• Molecular Formula: C88H66N8O8S8
• Molecular Weight: 1620.08 g/mol
• Exact Mass: 1618.28
• IUPAC Name: 5,8,14,17,23,26,32,35-octakis[(4-methoxyphenyl)sulfanyl]-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: COc1ccc(Sc2ccc(Sc3ccc(OC)cc3)c3c2-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2c(Sc6ccc(OC)cc6)ccc(Sc6ccc(OC)cc6)c52)-c2c(Sc5ccc(OC)cc5)ccc(Sc5ccc(OC)cc5)c2-4)c2c(Sc4ccc(OC)cc4)ccc(Sc4ccc(OC)cc4)c32)cc1
• InChI: InChI=1S/C88H66N8O8S8/c1-97-49-9-25-57(26-10-49)105-65-41-42-66(106-58-27-11-50(98-2)12-28-58)74-73(65)81-89-82(74)94-84-77-69(109-61-33-17-53(101-5)18-34-61)45-46-70(110-62-35-19-54(102-6)20-36-62)78(77)86(91-84)96-88-80-72(112-64-39-23-56(104-8)24-40-64)48-47-71(111-63-37-21-55(103-7)22-38-63)79(80)87(92-88)95-85-76-68(108-60-31-15-52(100-4)16-32-60)44-43-67(75(76)83(90-85)93-81)107-59-29-13-51(99-3)14-30-59/h9-48H,1-8H3,(H2,89,90,91,92,93,94,95,96)
• InChIKey: MJAOQYIDAHEJCA-UHFFFAOYSA-N
• XLogP: 24.15
• TPSA: 182.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 24
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1620.08
LogP ≤ 5	24.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 5,8,14,17,23,26,32,35-octakis[(4-methoxyphenyl)sulfanyl]-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[(4-methoxyphenyl)sulfanyl]-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 58794678) is 5,8,14,17,23,26,32,35-octakis[(4-methoxyphenyl)sulfanyl]-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[(4-methoxyphenyl)sulfanyl]-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[(4-methoxyphenyl)sulfanyl]-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 COc1ccc(Sc2ccc(Sc3ccc(OC)cc3)c3c2-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2c(Sc6ccc(OC)cc6)ccc(Sc6ccc(OC)cc6)c52)-c2c(Sc5ccc(OC)cc5)ccc(Sc5ccc(OC)cc5)c2-4)c2c(Sc4ccc(OC)cc4)ccc(Sc4ccc(OC)cc4)c32)cc1.

What is the InChIKey of 5,8,14,17,23,26,32,35-octakis[(4-methoxyphenyl)sulfanyl]-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 MJAOQYIDAHEJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H66N8O8S8/c1-97-49-9-25-57(26-10-49)105-65-41-42-66(106-58-27-11-50(98-2)12-28-58)74-73(65)81-89-82(74)94-84-77-69(109-61-33-17-53(101-5)18-34-61)45-46-70(110-62-35-19-54(102-6)20-36-62)78(77)86(91-84)96-88-80-72(112-64-39-23-56(104-8)24-40-64)48-47-71(111-63-37-21-55(103-7)22-38-63)79(80)87(92-88)95-85-76-68(108-60-31-15-52(100-4)16-32-60)44-43-67(75(76)83(90-85)93-81)107-59-29-13-51(99-3)14-30-59/h9-48H,1-8H3,(H2,89,90,91,92,93,94,95,96).

What are the key properties of 5,8,14,17,23,26,32,35-octakis[(4-methoxyphenyl)sulfanyl]-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[(4-methoxyphenyl)sulfanyl]-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 1620.08 g/mol, XLogP of 24.15, 24 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 5,8,14,17,23,26,32,35-octakis[(4-methoxyphenyl)sulfanyl]-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 58794678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).