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

C64H82N8S8 — CID 137303786

IUPAC6,7,15,16,24,25,33,34-octakis(butylsulfanyl)-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
SMILESCCCCSc1cc2c(cc1SCCCC)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc(SCCCC)c(SCCCC)cc41)-c1cc(SCCCC)c(SCCCC)cc1-3)c1cc(SCCCC)c(SCCCC)cc21
InChIInChI=1S/C64H82N8S8/c1-9-17-25-73-49-33-41-42(34-50(49)74-26-18-10-2)58-65-57(41)69-59-43-35-51(75-27-19-11-3)52(76-28-20-12-4)36-44(43)61(66-59)71-63-47-39-55(79-31-23-15-7)56(80-32-24-16-8)40-48(47)64(68-63)72-62-46-38-54(78-30-22-14-6)53(77-29-21-13-5)37-45(46)60(67-62)70-58/h33-40H,9-32H2,1-8H3,(H2,65,66,67,68,69,70,71,72)
InChIKeyDAPAJMAIWHJJPA-UHFFFAOYSA-N
MW1219.95 g/mol
LogP22.01
Rot. Bonds32

About 6,7,15,16,24,25,33,34-octakis(butylsulfanyl)-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(butylsulfanyl)-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 137303786) has the molecular formula C64H82N8S8 and a molecular weight of 1219.95 g/mol. Its IUPAC name is 6,7,15,16,24,25,33,34-octakis(butylsulfanyl)-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(butylsulfanyl)-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 CID137303786
Molecular FormulaC64H82N8S8
Molecular Weight1219.95 g/mol
Exact Mass1218.44
IUPAC Name6,7,15,16,24,25,33,34-octakis(butylsulfanyl)-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
SMILESCCCCSc1cc2c(cc1SCCCC)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc(SCCCC)c(SCCCC)cc41)-c1cc(SCCCC)c(SCCCC)cc1-3)c1cc(SCCCC)c(SCCCC)cc21
InChIInChI=1S/C64H82N8S8/c1-9-17-25-73-49-33-41-42(34-50(49)74-26-18-10-2)58-65-57(41)69-59-43-35-51(75-27-19-11-3)52(76-28-20-12-4)36-44(43)61(66-59)71-63-47-39-55(79-31-23-15-7)56(80-32-24-16-8)40-48(47)64(68-63)72-62-46-38-54(78-30-22-14-6)53(77-29-21-13-5)37-45(46)60(67-62)70-58/h33-40H,9-32H2,1-8H3,(H2,65,66,67,68,69,70,71,72)
InChIKeyDAPAJMAIWHJJPA-UHFFFAOYSA-N
XLogP22.01
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds32
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001219.95
LogP ≤ 522.01
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(butylsulfanyl)-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(butylsulfanyl)-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(butylsulfanyl)-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 137303786) is 6,7,15,16,24,25,33,34-octakis(butylsulfanyl)-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(butylsulfanyl)-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(butylsulfanyl)-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 CCCCSc1cc2c(cc1SCCCC)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc(SCCCC)c(SCCCC)cc41)-c1cc(SCCCC)c(SCCCC)cc1-3)c1cc(SCCCC)c(SCCCC)cc21.
What is the InChIKey of 6,7,15,16,24,25,33,34-octakis(butylsulfanyl)-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 DAPAJMAIWHJJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H82N8S8/c1-9-17-25-73-49-33-41-42(34-50(49)74-26-18-10-2)58-65-57(41)69-59-43-35-51(75-27-19-11-3)52(76-28-20-12-4)36-44(43)61(66-59)71-63-47-39-55(79-31-23-15-7)56(80-32-24-16-8)40-48(47)64(68-63)72-62-46-38-54(78-30-22-14-6)53(77-29-21-13-5)37-45(46)60(67-62)70-58/h33-40H,9-32H2,1-8H3,(H2,65,66,67,68,69,70,71,72).
What are the key properties of 6,7,15,16,24,25,33,34-octakis(butylsulfanyl)-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(butylsulfanyl)-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 1219.95 g/mol, XLogP of 22.01, 32 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,15,16,24,25,33,34-octakis(butylsulfanyl)-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 137303786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).