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-7,23-dicarbaldehyde

C66H82N4O4S5 — CID 156901001

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-7,23-dicarbaldehyde

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-7,23-dicarbaldehyde (PubChem CID 156901001) has the molecular formula C66H82N4O4S5 and a molecular weight of 1155.74 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-7,23-dicarbaldehyde.

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-7,23-dicarbaldehyde
• PubChem CID: 156901001
• Molecular Formula: C66H82N4O4S5
• Molecular Weight: 1155.74 g/mol
• Exact Mass: 1154.49
• 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-7,23-dicarbaldehyde
• SMILES: CCCCCCCCCCCc1c(C=O)sc2c1sc1c3c4nsnc4c4c5sc6c(CCCCCCCCCCC)c(C=O)sc6c5n(CCCCCCOc5ccccc5)c4c3n(CCCCCCOc3ccccc3)c21
• InChI: InChI=1S/C66H82N4O4S5/c1-3-5-7-9-11-13-15-17-29-39-49-51(45-71)75-65-59-63(77-61(49)65)53-55-56(68-79-67-55)54-58(57(53)69(59)41-31-19-21-33-43-73-47-35-25-23-26-36-47)70(42-32-20-22-34-44-74-48-37-27-24-28-38-48)60-64(54)78-62-50(52(46-72)76-66(60)62)40-30-18-16-14-12-10-8-6-4-2/h23-28,35-38,45-46H,3-22,29-34,39-44H2,1-2H3
• InChIKey: NPGSIRDZANLFKU-UHFFFAOYSA-N
• XLogP: 21.51
• TPSA: 88.24 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 38
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1155.74
LogP ≤ 5	21.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-7,23-dicarbaldehyde?

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-7,23-dicarbaldehyde (CID 156901001) 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-7,23-dicarbaldehyde.

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-7,23-dicarbaldehyde?

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-7,23-dicarbaldehyde is CCCCCCCCCCCc1c(C=O)sc2c1sc1c3c4nsnc4c4c5sc6c(CCCCCCCCCCC)c(C=O)sc6c5n(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-7,23-dicarbaldehyde?

The InChIKey is NPGSIRDZANLFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H82N4O4S5/c1-3-5-7-9-11-13-15-17-29-39-49-51(45-71)75-65-59-63(77-61(49)65)53-55-56(68-79-67-55)54-58(57(53)69(59)41-31-19-21-33-43-73-47-35-25-23-26-36-47)70(42-32-20-22-34-44-74-48-37-27-24-28-38-48)60-64(54)78-62-50(52(46-72)76-66(60)62)40-30-18-16-14-12-10-8-6-4-2/h23-28,35-38,45-46H,3-22,29-34,39-44H2,1-2H3.

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-7,23-dicarbaldehyde?

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-7,23-dicarbaldehyde has a molecular weight of 1155.74 g/mol, XLogP of 21.51, 38 rotatable bonds, 0 hydrogen bond donors, and 13 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-7,23-dicarbaldehyde is sourced from PubChem (CID 156901001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).