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

C51H60N6S9 — CID 71506704

About 6,20,34-tritert-butyl-13,27,41-tris(methylsulfanyl)-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(methylsulfanyl)-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 71506704) has the molecular formula C51H60N6S9 and a molecular weight of 1045.69 g/mol. Its IUPAC name is 6,20,34-tritert-butyl-13,27,41-tris(methylsulfanyl)-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(methylsulfanyl)-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: 71506704
• Molecular Formula: C51H60N6S9
• Molecular Weight: 1045.69 g/mol
• Exact Mass: 1044.24
• IUPAC Name: 6,20,34-tritert-butyl-13,27,41-tris(methylsulfanyl)-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: CSc1nc2cc(n1)SCc1cc(cc(C(C)(C)C)c1)CSc1cc(nc(SC)n1)SCc1cc(cc(C(C)(C)C)c1)CSc1cc(nc(SC)n1)SCc1cc(cc(C(C)(C)C)c1)CS2
• InChI: InChI=1S/C51H60N6S9/c1-49(2,3)37-16-31-13-32(17-37)26-62-41-23-43(55-47(53-41)59-11)64-28-34-15-36(21-39(19-34)51(7,8)9)30-66-45-24-44(56-48(57-45)60-12)65-29-35-14-33(18-38(20-35)50(4,5)6)27-63-42-22-40(61-25-31)52-46(54-42)58-10/h13-24H,25-30H2,1-12H3
• InChIKey: DEXDMTJHXCEHPP-UHFFFAOYSA-N
• XLogP: 16.18
• TPSA: 77.34 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 3
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1045.69
LogP ≤ 5	16.18
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(methylsulfanyl)-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(methylsulfanyl)-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 71506704) is 6,20,34-tritert-butyl-13,27,41-tris(methylsulfanyl)-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(methylsulfanyl)-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(methylsulfanyl)-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 CSc1nc2cc(n1)SCc1cc(cc(C(C)(C)C)c1)CSc1cc(nc(SC)n1)SCc1cc(cc(C(C)(C)C)c1)CSc1cc(nc(SC)n1)SCc1cc(cc(C(C)(C)C)c1)CS2.

What is the InChIKey of 6,20,34-tritert-butyl-13,27,41-tris(methylsulfanyl)-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 DEXDMTJHXCEHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H60N6S9/c1-49(2,3)37-16-31-13-32(17-37)26-62-41-23-43(55-47(53-41)59-11)64-28-34-15-36(21-39(19-34)51(7,8)9)30-66-45-24-44(56-48(57-45)60-12)65-29-35-14-33(18-38(20-35)50(4,5)6)27-63-42-22-40(61-25-31)52-46(54-42)58-10/h13-24H,25-30H2,1-12H3.

What are the key properties of 6,20,34-tritert-butyl-13,27,41-tris(methylsulfanyl)-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(methylsulfanyl)-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 1045.69 g/mol, XLogP of 16.18, 3 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(methylsulfanyl)-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 71506704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).