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

C80H114N8S8 — CID 137286336

IUPAC6,7,15,16,24,25,33,34-octakis(hexylsulfanyl)-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
SMILESCCCCCCSc1cc2c(cc1SCCCCCC)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc(SCCCCCC)c(SCCCCCC)cc41)-c1cc(SCCCCCC)c(SCCCCCC)cc1-3)c1cc(SCCCCCC)c(SCCCCCC)cc21
InChIInChI=1S/C80H114N8S8/c1-9-17-25-33-41-89-65-49-57-58(50-66(65)90-42-34-26-18-10-2)74-81-73(57)85-75-59-51-67(91-43-35-27-19-11-3)68(92-44-36-28-20-12-4)52-60(59)77(82-75)87-79-63-55-71(95-47-39-31-23-15-7)72(96-48-40-32-24-16-8)56-64(63)80(84-79)88-78-62-54-70(94-46-38-30-22-14-6)69(93-45-37-29-21-13-5)53-61(62)76(83-78)86-74/h49-56H,9-48H2,1-8H3,(H2,81,82,83,84,85,86,87,88)
InChIKeyQCCCMCWEKJOQOR-UHFFFAOYSA-N
MW1444.38 g/mol
LogP28.25
Rot. Bonds48

About 6,7,15,16,24,25,33,34-octakis(hexylsulfanyl)-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(hexylsulfanyl)-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 137286336) has the molecular formula C80H114N8S8 and a molecular weight of 1444.38 g/mol. Its IUPAC name is 6,7,15,16,24,25,33,34-octakis(hexylsulfanyl)-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 Name6,7,15,16,24,25,33,34-octakis(hexylsulfanyl)-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 CID137286336
Molecular FormulaC80H114N8S8
Molecular Weight1444.38 g/mol
Exact Mass1442.69
IUPAC Name6,7,15,16,24,25,33,34-octakis(hexylsulfanyl)-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
SMILESCCCCCCSc1cc2c(cc1SCCCCCC)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc(SCCCCCC)c(SCCCCCC)cc41)-c1cc(SCCCCCC)c(SCCCCCC)cc1-3)c1cc(SCCCCCC)c(SCCCCCC)cc21
InChIInChI=1S/C80H114N8S8/c1-9-17-25-33-41-89-65-49-57-58(50-66(65)90-42-34-26-18-10-2)74-81-73(57)85-75-59-51-67(91-43-35-27-19-11-3)68(92-44-36-28-20-12-4)52-60(59)77(82-75)87-79-63-55-71(95-47-39-31-23-15-7)72(96-48-40-32-24-16-8)56-64(63)80(84-79)88-78-62-54-70(94-46-38-30-22-14-6)69(93-45-37-29-21-13-5)53-61(62)76(83-78)86-74/h49-56H,9-48H2,1-8H3,(H2,81,82,83,84,85,86,87,88)
InChIKeyQCCCMCWEKJOQOR-UHFFFAOYSA-N
XLogP28.25
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds48
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001444.38
LogP ≤ 528.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 6,7,15,16,24,25,33,34-octakis(hexylsulfanyl)-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 6,7,15,16,24,25,33,34-octakis(hexylsulfanyl)-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(hexylsulfanyl)-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 137286336) is 6,7,15,16,24,25,33,34-octakis(hexylsulfanyl)-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(hexylsulfanyl)-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(hexylsulfanyl)-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 CCCCCCSc1cc2c(cc1SCCCCCC)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc(SCCCCCC)c(SCCCCCC)cc41)-c1cc(SCCCCCC)c(SCCCCCC)cc1-3)c1cc(SCCCCCC)c(SCCCCCC)cc21.
What is the InChIKey of 6,7,15,16,24,25,33,34-octakis(hexylsulfanyl)-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 QCCCMCWEKJOQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H114N8S8/c1-9-17-25-33-41-89-65-49-57-58(50-66(65)90-42-34-26-18-10-2)74-81-73(57)85-75-59-51-67(91-43-35-27-19-11-3)68(92-44-36-28-20-12-4)52-60(59)77(82-75)87-79-63-55-71(95-47-39-31-23-15-7)72(96-48-40-32-24-16-8)56-64(63)80(84-79)88-78-62-54-70(94-46-38-30-22-14-6)69(93-45-37-29-21-13-5)53-61(62)76(83-78)86-74/h49-56H,9-48H2,1-8H3,(H2,81,82,83,84,85,86,87,88).
What are the key properties of 6,7,15,16,24,25,33,34-octakis(hexylsulfanyl)-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(hexylsulfanyl)-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 1444.38 g/mol, XLogP of 28.25, 48 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(hexylsulfanyl)-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 137286336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).