5,14,23,32-tetrakis(octylsulfanyl)-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene

C64H82N8S4 — CID 177447085

About 5,14,23,32-tetrakis(octylsulfanyl)-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene

5,14,23,32-tetrakis(octylsulfanyl)-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene (PubChem CID 177447085) has the molecular formula C64H82N8S4 and a molecular weight of 1091.68 g/mol. Its IUPAC name is 5,14,23,32-tetrakis(octylsulfanyl)-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene.

Molecular Properties

• Compound Name: 5,14,23,32-tetrakis(octylsulfanyl)-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene
• PubChem CID: 177447085
• Molecular Formula: C64H82N8S4
• Molecular Weight: 1091.68 g/mol
• Exact Mass: 1090.55
• IUPAC Name: 5,14,23,32-tetrakis(octylsulfanyl)-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene
• SMILES: CCCCCCCCSc1cccc2c1-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cccc(SCCCCCCCC)c41)-c1cccc(SCCCCCCCC)c1-3)c1cccc(SCCCCCCCC)c21
• InChI: InChI=1S/C64H82N8S4/c1-5-9-13-17-21-25-41-73-49-37-29-33-45-53(49)61-65-57(45)70-62-55-47(35-31-39-51(55)75-43-27-23-19-15-11-7-3)59(67-62)72-64-56-48(36-32-40-52(56)76-44-28-24-20-16-12-8-4)60(68-64)71-63-54-46(58(66-63)69-61)34-30-38-50(54)74-42-26-22-18-14-10-6-2/h29-40H,5-28,41-44H2,1-4H3,(H2,65,66,67,68,69,70,71,72)
• InChIKey: HOHDEYCFFXASOP-UHFFFAOYSA-N
• XLogP: 20.68
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 32
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1091.68
LogP ≤ 5	20.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,14,23,32-tetrakis(octylsulfanyl)-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene?

The IUPAC name of 5,14,23,32-tetrakis(octylsulfanyl)-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene (CID 177447085) is 5,14,23,32-tetrakis(octylsulfanyl)-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene.

What is the SMILES notation for 5,14,23,32-tetrakis(octylsulfanyl)-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene?

The canonical SMILES for 5,14,23,32-tetrakis(octylsulfanyl)-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene is CCCCCCCCSc1cccc2c1-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cccc(SCCCCCCCC)c41)-c1cccc(SCCCCCCCC)c1-3)c1cccc(SCCCCCCCC)c21.

What is the InChIKey of 5,14,23,32-tetrakis(octylsulfanyl)-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene?

The InChIKey is HOHDEYCFFXASOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H82N8S4/c1-5-9-13-17-21-25-41-73-49-37-29-33-45-53(49)61-65-57(45)70-62-55-47(35-31-39-51(55)75-43-27-23-19-15-11-7-3)59(67-62)72-64-56-48(36-32-40-52(56)76-44-28-24-20-16-12-8-4)60(68-64)71-63-54-46(58(66-63)69-61)34-30-38-50(54)74-42-26-22-18-14-10-6-2/h29-40H,5-28,41-44H2,1-4H3,(H2,65,66,67,68,69,70,71,72).

What are the key properties of 5,14,23,32-tetrakis(octylsulfanyl)-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene?

5,14,23,32-tetrakis(octylsulfanyl)-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene has a molecular weight of 1091.68 g/mol, XLogP of 20.68, 32 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5,14,23,32-tetrakis(octylsulfanyl)-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene is sourced from PubChem (CID 177447085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).