5,8,14,17,23,26,32,35-octakis(octylsulfanyl)-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

C96H146N8S8 — CID 135530806

IUPAC5,8,14,17,23,26,32,35-octakis(octylsulfanyl)-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
SMILESCCCCCCCCSc1ccc(SCCCCCCCC)c2c1-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1c(SCCCCCCCC)ccc(SCCCCCCCC)c41)-c1c(SCCCCCCCC)ccc(SCCCCCCCC)c1-3)c1c(SCCCCCCCC)ccc(SCCCCCCCC)c21
InChIInChI=1S/C96H146N8S8/c1-9-17-25-33-41-49-65-105-73-57-58-74(106-66-50-42-34-26-18-10-2)82-81(73)89-97-90(82)102-92-85-77(109-69-53-45-37-29-21-13-5)61-62-78(110-70-54-46-38-30-22-14-6)86(85)94(99-92)104-96-88-80(112-72-56-48-40-32-24-16-8)64-63-79(111-71-55-47-39-31-23-15-7)87(88)95(100-96)103-93-84-76(108-68-52-44-36-28-20-12-4)60-59-75(83(84)91(98-93)101-89)107-67-51-43-35-27-19-11-3/h57-64H,9-56,65-72H2,1-8H3,(H2,97,98,99,100,101,102,103,104)
InChIKeyLXZXMVHSROAHRZ-UHFFFAOYSA-N
MW1668.82 g/mol
LogP34.49
Rot. Bonds64

About 5,8,14,17,23,26,32,35-octakis(octylsulfanyl)-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(octylsulfanyl)-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 135530806) has the molecular formula C96H146N8S8 and a molecular weight of 1668.82 g/mol. Its IUPAC name is 5,8,14,17,23,26,32,35-octakis(octylsulfanyl)-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 Name5,8,14,17,23,26,32,35-octakis(octylsulfanyl)-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 CID135530806
Molecular FormulaC96H146N8S8
Molecular Weight1668.82 g/mol
Exact Mass1666.94
IUPAC Name5,8,14,17,23,26,32,35-octakis(octylsulfanyl)-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
SMILESCCCCCCCCSc1ccc(SCCCCCCCC)c2c1-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1c(SCCCCCCCC)ccc(SCCCCCCCC)c41)-c1c(SCCCCCCCC)ccc(SCCCCCCCC)c1-3)c1c(SCCCCCCCC)ccc(SCCCCCCCC)c21
InChIInChI=1S/C96H146N8S8/c1-9-17-25-33-41-49-65-105-73-57-58-74(106-66-50-42-34-26-18-10-2)82-81(73)89-97-90(82)102-92-85-77(109-69-53-45-37-29-21-13-5)61-62-78(110-70-54-46-38-30-22-14-6)86(85)94(99-92)104-96-88-80(112-72-56-48-40-32-24-16-8)64-63-79(111-71-55-47-39-31-23-15-7)87(88)95(100-96)103-93-84-76(108-68-52-44-36-28-20-12-4)60-59-75(83(84)91(98-93)101-89)107-67-51-43-35-27-19-11-3/h57-64H,9-56,65-72H2,1-8H3,(H2,97,98,99,100,101,102,103,104)
InChIKeyLXZXMVHSROAHRZ-UHFFFAOYSA-N
XLogP34.49
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds64
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001668.82
LogP ≤ 534.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 5,8,14,17,23,26,32,35-octakis(octylsulfanyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,8,14,17,23,26,32,35-octakis(octylsulfanyl)-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(octylsulfanyl)-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 135530806) is 5,8,14,17,23,26,32,35-octakis(octylsulfanyl)-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(octylsulfanyl)-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(octylsulfanyl)-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 CCCCCCCCSc1ccc(SCCCCCCCC)c2c1-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1c(SCCCCCCCC)ccc(SCCCCCCCC)c41)-c1c(SCCCCCCCC)ccc(SCCCCCCCC)c1-3)c1c(SCCCCCCCC)ccc(SCCCCCCCC)c21.
What is the InChIKey of 5,8,14,17,23,26,32,35-octakis(octylsulfanyl)-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 LXZXMVHSROAHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H146N8S8/c1-9-17-25-33-41-49-65-105-73-57-58-74(106-66-50-42-34-26-18-10-2)82-81(73)89-97-90(82)102-92-85-77(109-69-53-45-37-29-21-13-5)61-62-78(110-70-54-46-38-30-22-14-6)86(85)94(99-92)104-96-88-80(112-72-56-48-40-32-24-16-8)64-63-79(111-71-55-47-39-31-23-15-7)87(88)95(100-96)103-93-84-76(108-68-52-44-36-28-20-12-4)60-59-75(83(84)91(98-93)101-89)107-67-51-43-35-27-19-11-3/h57-64H,9-56,65-72H2,1-8H3,(H2,97,98,99,100,101,102,103,104).
What are the key properties of 5,8,14,17,23,26,32,35-octakis(octylsulfanyl)-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(octylsulfanyl)-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 1668.82 g/mol, XLogP of 34.49, 64 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(octylsulfanyl)-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 135530806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).