6,7,15,16,24,25-hexakis(benzylsulfanyl)-33,34-dibutoxy-5,8,14,17,23,26-hexaethyl-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

C94H94N8O2S6 — CID 177428726

About 6,7,15,16,24,25-hexakis(benzylsulfanyl)-33,34-dibutoxy-5,8,14,17,23,26-hexaethyl-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-hexakis(benzylsulfanyl)-33,34-dibutoxy-5,8,14,17,23,26-hexaethyl-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 177428726) has the molecular formula C94H94N8O2S6 and a molecular weight of 1560.24 g/mol. Its IUPAC name is 6,7,15,16,24,25-hexakis(benzylsulfanyl)-33,34-dibutoxy-5,8,14,17,23,26-hexaethyl-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-hexakis(benzylsulfanyl)-33,34-dibutoxy-5,8,14,17,23,26-hexaethyl-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: 177428726
• Molecular Formula: C94H94N8O2S6
• Molecular Weight: 1560.24 g/mol
• Exact Mass: 1558.58
• IUPAC Name: 6,7,15,16,24,25-hexakis(benzylsulfanyl)-33,34-dibutoxy-5,8,14,17,23,26-hexaethyl-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: CCCCOc1cc2c(cc1OCCCC)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1c(CC)c(SCc5ccccc5)c(SCc5ccccc5)c(CC)c41)-c1c(CC)c(SCc4ccccc4)c(SCc4ccccc4)c(CC)c1-3)c1c(CC)c(SCc3ccccc3)c(SCc3ccccc3)c(CC)c21
• InChI: InChI=1S/C94H94N8O2S6/c1-9-17-49-103-73-51-71-72(52-74(73)104-50-18-10-2)88-95-87(71)96-89-75-65(11-3)81(105-53-59-37-25-19-26-38-59)83(107-55-61-41-29-21-30-42-61)67(13-5)77(75)91(98-89)100-93-79-69(15-7)85(109-57-63-45-33-23-34-46-63)86(110-58-64-47-35-24-36-48-64)70(16-8)80(79)94(102-93)101-92-78-68(14-6)84(108-56-62-43-31-22-32-44-62)82(106-54-60-39-27-20-28-40-60)66(12-4)76(78)90(97-88)99-92/h19-48,51-52H,9-18,49-50,53-58H2,1-8H3,(H2,95,96,97,98,99,100,101,102)
• InChIKey: JCCHUFIJKSNWQG-UHFFFAOYSA-N
• XLogP: 26.36
• TPSA: 127.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 32
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1560.24
LogP ≤ 5	26.36
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-hexakis(benzylsulfanyl)-33,34-dibutoxy-5,8,14,17,23,26-hexaethyl-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-hexakis(benzylsulfanyl)-33,34-dibutoxy-5,8,14,17,23,26-hexaethyl-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 177428726) is 6,7,15,16,24,25-hexakis(benzylsulfanyl)-33,34-dibutoxy-5,8,14,17,23,26-hexaethyl-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-hexakis(benzylsulfanyl)-33,34-dibutoxy-5,8,14,17,23,26-hexaethyl-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-hexakis(benzylsulfanyl)-33,34-dibutoxy-5,8,14,17,23,26-hexaethyl-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 CCCCOc1cc2c(cc1OCCCC)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1c(CC)c(SCc5ccccc5)c(SCc5ccccc5)c(CC)c41)-c1c(CC)c(SCc4ccccc4)c(SCc4ccccc4)c(CC)c1-3)c1c(CC)c(SCc3ccccc3)c(SCc3ccccc3)c(CC)c21.

What is the InChIKey of 6,7,15,16,24,25-hexakis(benzylsulfanyl)-33,34-dibutoxy-5,8,14,17,23,26-hexaethyl-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 JCCHUFIJKSNWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H94N8O2S6/c1-9-17-49-103-73-51-71-72(52-74(73)104-50-18-10-2)88-95-87(71)96-89-75-65(11-3)81(105-53-59-37-25-19-26-38-59)83(107-55-61-41-29-21-30-42-61)67(13-5)77(75)91(98-89)100-93-79-69(15-7)85(109-57-63-45-33-23-34-46-63)86(110-58-64-47-35-24-36-48-64)70(16-8)80(79)94(102-93)101-92-78-68(14-6)84(108-56-62-43-31-22-32-44-62)82(106-54-60-39-27-20-28-40-60)66(12-4)76(78)90(97-88)99-92/h19-48,51-52H,9-18,49-50,53-58H2,1-8H3,(H2,95,96,97,98,99,100,101,102).

What are the key properties of 6,7,15,16,24,25-hexakis(benzylsulfanyl)-33,34-dibutoxy-5,8,14,17,23,26-hexaethyl-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-hexakis(benzylsulfanyl)-33,34-dibutoxy-5,8,14,17,23,26-hexaethyl-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 1560.24 g/mol, XLogP of 26.36, 32 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-hexakis(benzylsulfanyl)-33,34-dibutoxy-5,8,14,17,23,26-hexaethyl-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 177428726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).