13,27,41-tris(benzylsulfanyl)-6,20,34-tritert-butyl-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

C69H72N6S9 — CID 71506705

About 13,27,41-tris(benzylsulfanyl)-6,20,34-tritert-butyl-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

13,27,41-tris(benzylsulfanyl)-6,20,34-tritert-butyl-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 71506705) has the molecular formula C69H72N6S9 and a molecular weight of 1273.98 g/mol. Its IUPAC name is 13,27,41-tris(benzylsulfanyl)-6,20,34-tritert-butyl-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: 13,27,41-tris(benzylsulfanyl)-6,20,34-tritert-butyl-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: 71506705
• Molecular Formula: C69H72N6S9
• Molecular Weight: 1273.98 g/mol
• Exact Mass: 1272.33
• IUPAC Name: 13,27,41-tris(benzylsulfanyl)-6,20,34-tritert-butyl-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: CC(C)(C)c1cc2cc(c1)CSc1cc(nc(SCc3ccccc3)n1)SCc1cc(cc(C(C)(C)C)c1)CSc1cc(nc(SCc3ccccc3)n1)SCc1cc(cc(C(C)(C)C)c1)CSc1cc(nc(SCc3ccccc3)n1)SC2
• InChI: InChI=1S/C69H72N6S9/c1-67(2,3)55-28-49-25-50(29-55)41-77-59-35-61(73-65(71-59)83-38-47-21-15-11-16-22-47)79-43-52-27-54(33-57(31-52)69(7,8)9)45-81-63-36-62(74-66(75-63)84-39-48-23-17-12-18-24-48)80-44-53-26-51(30-56(32-53)68(4,5)6)42-78-60-34-58(76-40-49)70-64(72-60)82-37-46-19-13-10-14-20-46/h10-36H,37-45H2,1-9H3
• InChIKey: DEMKLRFTJNICHD-UHFFFAOYSA-N
• XLogP: 20.89
• TPSA: 77.34 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1273.98
LogP ≤ 5	20.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 13,27,41-tris(benzylsulfanyl)-6,20,34-tritert-butyl-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 13,27,41-tris(benzylsulfanyl)-6,20,34-tritert-butyl-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 71506705) is 13,27,41-tris(benzylsulfanyl)-6,20,34-tritert-butyl-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 13,27,41-tris(benzylsulfanyl)-6,20,34-tritert-butyl-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 13,27,41-tris(benzylsulfanyl)-6,20,34-tritert-butyl-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 CC(C)(C)c1cc2cc(c1)CSc1cc(nc(SCc3ccccc3)n1)SCc1cc(cc(C(C)(C)C)c1)CSc1cc(nc(SCc3ccccc3)n1)SCc1cc(cc(C(C)(C)C)c1)CSc1cc(nc(SCc3ccccc3)n1)SC2.

What is the InChIKey of 13,27,41-tris(benzylsulfanyl)-6,20,34-tritert-butyl-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 DEMKLRFTJNICHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H72N6S9/c1-67(2,3)55-28-49-25-50(29-55)41-77-59-35-61(73-65(71-59)83-38-47-21-15-11-16-22-47)79-43-52-27-54(33-57(31-52)69(7,8)9)45-81-63-36-62(74-66(75-63)84-39-48-23-17-12-18-24-48)80-44-53-26-51(30-56(32-53)68(4,5)6)42-78-60-34-58(76-40-49)70-64(72-60)82-37-46-19-13-10-14-20-46/h10-36H,37-45H2,1-9H3.

What are the key properties of 13,27,41-tris(benzylsulfanyl)-6,20,34-tritert-butyl-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?

13,27,41-tris(benzylsulfanyl)-6,20,34-tritert-butyl-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 1273.98 g/mol, XLogP of 20.89, 9 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 13,27,41-tris(benzylsulfanyl)-6,20,34-tritert-butyl-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 71506705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).