6,20,34-tritert-butyl-13,27,41-tris(propylsulfanyl)-2,10,16,24,30,38-hexathia-12,14,26,28,40,42-hexazaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetraconta-1(43),4(48),5,7,11(47),12,14,18(46),19,21,25,27,29(45),32,34,36(44),39,41-octadecaene

C57H72N6S9 — CID 71506518

About 6,20,34-tritert-butyl-13,27,41-tris(propylsulfanyl)-2,10,16,24,30,38-hexathia-12,14,26,28,40,42-hexazaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetraconta-1(43),4(48),5,7,11(47),12,14,18(46),19,21,25,27,29(45),32,34,36(44),39,41-octadecaene

6,20,34-tritert-butyl-13,27,41-tris(propylsulfanyl)-2,10,16,24,30,38-hexathia-12,14,26,28,40,42-hexazaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetraconta-1(43),4(48),5,7,11(47),12,14,18(46),19,21,25,27,29(45),32,34,36(44),39,41-octadecaene (PubChem CID 71506518) has the molecular formula C57H72N6S9 and a molecular weight of 1129.85 g/mol. Its IUPAC name is 6,20,34-tritert-butyl-13,27,41-tris(propylsulfanyl)-2,10,16,24,30,38-hexathia-12,14,26,28,40,42-hexazaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetraconta-1(43),4(48),5,7,11(47),12,14,18(46),19,21,25,27,29(45),32,34,36(44),39,41-octadecaene.

Molecular Properties

• Compound Name: 6,20,34-tritert-butyl-13,27,41-tris(propylsulfanyl)-2,10,16,24,30,38-hexathia-12,14,26,28,40,42-hexazaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetraconta-1(43),4(48),5,7,11(47),12,14,18(46),19,21,25,27,29(45),32,34,36(44),39,41-octadecaene
• PubChem CID: 71506518
• Molecular Formula: C57H72N6S9
• Molecular Weight: 1129.85 g/mol
• Exact Mass: 1128.33
• IUPAC Name: 6,20,34-tritert-butyl-13,27,41-tris(propylsulfanyl)-2,10,16,24,30,38-hexathia-12,14,26,28,40,42-hexazaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetraconta-1(43),4(48),5,7,11(47),12,14,18(46),19,21,25,27,29(45),32,34,36(44),39,41-octadecaene
• SMILES: CCCSc1nc2cc(n1)SCc1cc(cc(C(C)(C)C)c1)CSc1cc(nc(SCCC)n1)SCc1cc(cc(C(C)(C)C)c1)CSc1cc(nc(SCCC)n1)SCc1cc(cc(C(C)(C)C)c1)CS2
• InChI: InChI=1S/C57H72N6S9/c1-13-16-64-52-58-46-28-47(59-52)68-32-38-20-40(25-44(23-38)56(7,8)9)34-70-49-30-51(63-54(61-49)66-18-15-3)72-36-42-21-41(26-45(27-42)57(10,11)12)35-71-50-29-48(60-53(62-50)65-17-14-2)69-33-39-19-37(31-67-46)22-43(24-39)55(4,5)6/h19-30H,13-18,31-36H2,1-12H3
• InChIKey: NFYGOBSZBJDBSN-UHFFFAOYSA-N
• XLogP: 18.52
• TPSA: 77.34 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1129.85
LogP ≤ 5	18.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 6,20,34-tritert-butyl-13,27,41-tris(propylsulfanyl)-2,10,16,24,30,38-hexathia-12,14,26,28,40,42-hexazaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetraconta-1(43),4(48),5,7,11(47),12,14,18(46),19,21,25,27,29(45),32,34,36(44),39,41-octadecaene?

The IUPAC name of 6,20,34-tritert-butyl-13,27,41-tris(propylsulfanyl)-2,10,16,24,30,38-hexathia-12,14,26,28,40,42-hexazaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetraconta-1(43),4(48),5,7,11(47),12,14,18(46),19,21,25,27,29(45),32,34,36(44),39,41-octadecaene (CID 71506518) is 6,20,34-tritert-butyl-13,27,41-tris(propylsulfanyl)-2,10,16,24,30,38-hexathia-12,14,26,28,40,42-hexazaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetraconta-1(43),4(48),5,7,11(47),12,14,18(46),19,21,25,27,29(45),32,34,36(44),39,41-octadecaene.

What is the SMILES notation for 6,20,34-tritert-butyl-13,27,41-tris(propylsulfanyl)-2,10,16,24,30,38-hexathia-12,14,26,28,40,42-hexazaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetraconta-1(43),4(48),5,7,11(47),12,14,18(46),19,21,25,27,29(45),32,34,36(44),39,41-octadecaene?

The canonical SMILES for 6,20,34-tritert-butyl-13,27,41-tris(propylsulfanyl)-2,10,16,24,30,38-hexathia-12,14,26,28,40,42-hexazaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetraconta-1(43),4(48),5,7,11(47),12,14,18(46),19,21,25,27,29(45),32,34,36(44),39,41-octadecaene is CCCSc1nc2cc(n1)SCc1cc(cc(C(C)(C)C)c1)CSc1cc(nc(SCCC)n1)SCc1cc(cc(C(C)(C)C)c1)CSc1cc(nc(SCCC)n1)SCc1cc(cc(C(C)(C)C)c1)CS2.

What is the InChIKey of 6,20,34-tritert-butyl-13,27,41-tris(propylsulfanyl)-2,10,16,24,30,38-hexathia-12,14,26,28,40,42-hexazaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetraconta-1(43),4(48),5,7,11(47),12,14,18(46),19,21,25,27,29(45),32,34,36(44),39,41-octadecaene?

The InChIKey is NFYGOBSZBJDBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H72N6S9/c1-13-16-64-52-58-46-28-47(59-52)68-32-38-20-40(25-44(23-38)56(7,8)9)34-70-49-30-51(63-54(61-49)66-18-15-3)72-36-42-21-41(26-45(27-42)57(10,11)12)35-71-50-29-48(60-53(62-50)65-17-14-2)69-33-39-19-37(31-67-46)22-43(24-39)55(4,5)6/h19-30H,13-18,31-36H2,1-12H3.

What are the key properties of 6,20,34-tritert-butyl-13,27,41-tris(propylsulfanyl)-2,10,16,24,30,38-hexathia-12,14,26,28,40,42-hexazaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetraconta-1(43),4(48),5,7,11(47),12,14,18(46),19,21,25,27,29(45),32,34,36(44),39,41-octadecaene?

6,20,34-tritert-butyl-13,27,41-tris(propylsulfanyl)-2,10,16,24,30,38-hexathia-12,14,26,28,40,42-hexazaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetraconta-1(43),4(48),5,7,11(47),12,14,18(46),19,21,25,27,29(45),32,34,36(44),39,41-octadecaene has a molecular weight of 1129.85 g/mol, XLogP of 18.52, 9 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6,20,34-tritert-butyl-13,27,41-tris(propylsulfanyl)-2,10,16,24,30,38-hexathia-12,14,26,28,40,42-hexazaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetraconta-1(43),4(48),5,7,11(47),12,14,18(46),19,21,25,27,29(45),32,34,36(44),39,41-octadecaene is sourced from PubChem (CID 71506518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).