3,27-bis(6-phenoxyhexyl)-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene

C64H82N4O2S5 — CID 156753266

About 3,27-bis(6-phenoxyhexyl)-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene

3,27-bis(6-phenoxyhexyl)-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene (PubChem CID 156753266) has the molecular formula C64H82N4O2S5 and a molecular weight of 1099.72 g/mol. Its IUPAC name is 3,27-bis(6-phenoxyhexyl)-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene.

Molecular Properties

• Compound Name: 3,27-bis(6-phenoxyhexyl)-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene
• PubChem CID: 156753266
• Molecular Formula: C64H82N4O2S5
• Molecular Weight: 1099.72 g/mol
• Exact Mass: 1098.50
• IUPAC Name: 3,27-bis(6-phenoxyhexyl)-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene
• SMILES: CCCCCCCCCCCc1csc2c1sc1c3c4nsnc4c4c5sc6c(CCCCCCCCCCC)csc6c5n(CCCCCCOc5ccccc5)c4c3n(CCCCCCOc3ccccc3)c21
• InChI: InChI=1S/C64H82N4O2S5/c1-3-5-7-9-11-13-15-17-25-35-47-45-71-63-57-61(73-59(47)63)51-53-54(66-75-65-53)52-56(55(51)67(57)41-31-19-21-33-43-69-49-37-27-23-28-38-49)68(42-32-20-22-34-44-70-50-39-29-24-30-40-50)58-62(52)74-60-48(46-72-64(58)60)36-26-18-16-14-12-10-8-6-4-2/h23-24,27-30,37-40,45-46H,3-22,25-26,31-36,41-44H2,1-2H3
• InChIKey: FXTPXCLHNJYWRS-UHFFFAOYSA-N
• XLogP: 21.88
• TPSA: 54.10 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 36
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1099.72
LogP ≤ 5	21.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,27-bis(6-phenoxyhexyl)-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene?

The IUPAC name of 3,27-bis(6-phenoxyhexyl)-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene (CID 156753266) is 3,27-bis(6-phenoxyhexyl)-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene.

What is the SMILES notation for 3,27-bis(6-phenoxyhexyl)-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene?

The canonical SMILES for 3,27-bis(6-phenoxyhexyl)-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene is CCCCCCCCCCCc1csc2c1sc1c3c4nsnc4c4c5sc6c(CCCCCCCCCCC)csc6c5n(CCCCCCOc5ccccc5)c4c3n(CCCCCCOc3ccccc3)c21.

What is the InChIKey of 3,27-bis(6-phenoxyhexyl)-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene?

The InChIKey is FXTPXCLHNJYWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H82N4O2S5/c1-3-5-7-9-11-13-15-17-25-35-47-45-71-63-57-61(73-59(47)63)51-53-54(66-75-65-53)52-56(55(51)67(57)41-31-19-21-33-43-69-49-37-27-23-28-38-49)68(42-32-20-22-34-44-70-50-39-29-24-30-40-50)58-62(52)74-60-48(46-72-64(58)60)36-26-18-16-14-12-10-8-6-4-2/h23-24,27-30,37-40,45-46H,3-22,25-26,31-36,41-44H2,1-2H3.

What are the key properties of 3,27-bis(6-phenoxyhexyl)-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene?

3,27-bis(6-phenoxyhexyl)-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene has a molecular weight of 1099.72 g/mol, XLogP of 21.88, 36 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3,27-bis(6-phenoxyhexyl)-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene is sourced from PubChem (CID 156753266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).