6,7,14,15,24,25,33,34-octakis(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),20,22,24,26,28,30(37),31,33,35-nonadecaene

C96H146N8S8 — CID 137203320

About 6,7,14,15,24,25,33,34-octakis(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),20,22,24,26,28,30(37),31,33,35-nonadecaene

6,7,14,15,24,25,33,34-octakis(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),20,22,24,26,28,30(37),31,33,35-nonadecaene (PubChem CID 137203320) has the molecular formula C96H146N8S8 and a molecular weight of 1668.82 g/mol. Its IUPAC name is 6,7,14,15,24,25,33,34-octakis(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),20,22,24,26,28,30(37),31,33,35-nonadecaene.

Molecular Properties

• Compound Name: 6,7,14,15,24,25,33,34-octakis(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),20,22,24,26,28,30(37),31,33,35-nonadecaene
• PubChem CID: 137203320
• Molecular Formula: C96H146N8S8
• Molecular Weight: 1668.82 g/mol
• Exact Mass: 1666.94
• IUPAC Name: 6,7,14,15,24,25,33,34-octakis(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),20,22,24,26,28,30(37),31,33,35-nonadecaene
• SMILES: CCCCCCCCSc1cc2c(cc1SCCCCCCCC)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc(SCCCCCCCC)c(SCCCCCCCC)cc41)-c1c-3ccc(SCCCCCCCC)c1SCCCCCCCC)c1cc(SCCCCCCCC)c(SCCCCCCCC)cc21
• InChI: InChI=1S/C96H146N8S8/c1-9-17-25-33-41-49-59-105-80-58-57-73-87(88(80)112-66-56-48-40-32-24-16-8)96-103-89(73)97-90-74-67-81(106-60-50-42-34-26-18-10-2)82(107-61-51-43-35-27-19-11-3)68-75(74)91(98-90)99-92-76-69-83(108-62-52-44-36-28-20-12-4)84(109-63-53-45-37-29-21-13-5)70-77(76)93(100-92)101-94-78-71-85(110-64-54-46-38-30-22-14-6)86(72-79(78)95(102-94)104-96)111-65-55-47-39-31-23-15-7/h57-58,67-72H,9-56,59-66H2,1-8H3,(H2,97,98,99,100,101,102,103,104)
• InChIKey: SPKVVVJELYDCKG-UHFFFAOYSA-N
• XLogP: 34.49
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 64
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1668.82
LogP ≤ 5	34.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,7,14,15,24,25,33,34-octakis(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),20,22,24,26,28,30(37),31,33,35-nonadecaene?

The IUPAC name of 6,7,14,15,24,25,33,34-octakis(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),20,22,24,26,28,30(37),31,33,35-nonadecaene (CID 137203320) is 6,7,14,15,24,25,33,34-octakis(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),20,22,24,26,28,30(37),31,33,35-nonadecaene.

What is the SMILES notation for 6,7,14,15,24,25,33,34-octakis(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),20,22,24,26,28,30(37),31,33,35-nonadecaene?

The canonical SMILES for 6,7,14,15,24,25,33,34-octakis(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),20,22,24,26,28,30(37),31,33,35-nonadecaene is CCCCCCCCSc1cc2c(cc1SCCCCCCCC)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc(SCCCCCCCC)c(SCCCCCCCC)cc41)-c1c-3ccc(SCCCCCCCC)c1SCCCCCCCC)c1cc(SCCCCCCCC)c(SCCCCCCCC)cc21.

What is the InChIKey of 6,7,14,15,24,25,33,34-octakis(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),20,22,24,26,28,30(37),31,33,35-nonadecaene?

The InChIKey is SPKVVVJELYDCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H146N8S8/c1-9-17-25-33-41-49-59-105-80-58-57-73-87(88(80)112-66-56-48-40-32-24-16-8)96-103-89(73)97-90-74-67-81(106-60-50-42-34-26-18-10-2)82(107-61-51-43-35-27-19-11-3)68-75(74)91(98-90)99-92-76-69-83(108-62-52-44-36-28-20-12-4)84(109-63-53-45-37-29-21-13-5)70-77(76)93(100-92)101-94-78-71-85(110-64-54-46-38-30-22-14-6)86(72-79(78)95(102-94)104-96)111-65-55-47-39-31-23-15-7/h57-58,67-72H,9-56,59-66H2,1-8H3,(H2,97,98,99,100,101,102,103,104).

What are the key properties of 6,7,14,15,24,25,33,34-octakis(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),20,22,24,26,28,30(37),31,33,35-nonadecaene?

6,7,14,15,24,25,33,34-octakis(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),20,22,24,26,28,30(37),31,33,35-nonadecaene has a molecular weight of 1668.82 g/mol, XLogP of 34.49, 64 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7,14,15,24,25,33,34-octakis(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),20,22,24,26,28,30(37),31,33,35-nonadecaene is sourced from PubChem (CID 137203320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).