[4-(4-pentylcyclohexyl)phenyl] 4-[5,5-diethyl-10-(4-morpholin-4-ylphenyl)-10-phenyl-4,11-dioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),8,14,16-hexaen-16-yl]benzoate

C59H63NO5 — CID 90389129

About [4-(4-pentylcyclohexyl)phenyl] 4-[5,5-diethyl-10-(4-morpholin-4-ylphenyl)-10-phenyl-4,11-dioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),8,14,16-hexaen-16-yl]benzoate

[4-(4-pentylcyclohexyl)phenyl] 4-[5,5-diethyl-10-(4-morpholin-4-ylphenyl)-10-phenyl-4,11-dioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),8,14,16-hexaen-16-yl]benzoate (PubChem CID 90389129) has the molecular formula C59H63NO5 and a molecular weight of 866.15 g/mol. Its IUPAC name is [4-(4-pentylcyclohexyl)phenyl] 4-[5,5-diethyl-10-(4-morpholin-4-ylphenyl)-10-phenyl-4,11-dioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),8,14,16-hexaen-16-yl]benzoate.

Molecular Properties

• Compound Name: [4-(4-pentylcyclohexyl)phenyl] 4-[5,5-diethyl-10-(4-morpholin-4-ylphenyl)-10-phenyl-4,11-dioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),8,14,16-hexaen-16-yl]benzoate
• PubChem CID: 90389129
• Molecular Formula: C59H63NO5
• Molecular Weight: 866.15 g/mol
• Exact Mass: 865.47
• IUPAC Name: [4-(4-pentylcyclohexyl)phenyl] 4-[5,5-diethyl-10-(4-morpholin-4-ylphenyl)-10-phenyl-4,11-dioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),8,14,16-hexaen-16-yl]benzoate
• SMILES: CCCCCC1CCC(c2ccc(OC(=O)c3ccc(-c4ccc5c6c(c7c(c5c4)COC7(CC)CC)C=CC(c4ccccc4)(c4ccc(N5CCOCC5)cc4)O6)cc3)cc2)CC1
• InChI: InChI=1S/C59H63NO5/c1-4-7-9-12-41-15-17-42(18-16-41)43-23-30-50(31-24-43)64-57(61)45-21-19-44(20-22-45)46-25-32-51-53(39-46)54-40-63-58(5-2,6-3)55(54)52-33-34-59(65-56(51)52,47-13-10-8-11-14-47)48-26-28-49(29-27-48)60-35-37-62-38-36-60/h8,10-11,13-14,19-34,39,41-42H,4-7,9,12,15-18,35-38,40H2,1-3H3
• InChIKey: QMTVCSKUAGGKGB-UHFFFAOYSA-N
• XLogP: 14.31
• TPSA: 57.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.15
LogP ≤ 5	14.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(4-pentylcyclohexyl)phenyl] 4-[5,5-diethyl-10-(4-morpholin-4-ylphenyl)-10-phenyl-4,11-dioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),8,14,16-hexaen-16-yl]benzoate?

The IUPAC name of [4-(4-pentylcyclohexyl)phenyl] 4-[5,5-diethyl-10-(4-morpholin-4-ylphenyl)-10-phenyl-4,11-dioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),8,14,16-hexaen-16-yl]benzoate (CID 90389129) is [4-(4-pentylcyclohexyl)phenyl] 4-[5,5-diethyl-10-(4-morpholin-4-ylphenyl)-10-phenyl-4,11-dioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),8,14,16-hexaen-16-yl]benzoate.

What is the SMILES notation for [4-(4-pentylcyclohexyl)phenyl] 4-[5,5-diethyl-10-(4-morpholin-4-ylphenyl)-10-phenyl-4,11-dioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),8,14,16-hexaen-16-yl]benzoate?

The canonical SMILES for [4-(4-pentylcyclohexyl)phenyl] 4-[5,5-diethyl-10-(4-morpholin-4-ylphenyl)-10-phenyl-4,11-dioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),8,14,16-hexaen-16-yl]benzoate is CCCCCC1CCC(c2ccc(OC(=O)c3ccc(-c4ccc5c6c(c7c(c5c4)COC7(CC)CC)C=CC(c4ccccc4)(c4ccc(N5CCOCC5)cc4)O6)cc3)cc2)CC1.

What is the InChIKey of [4-(4-pentylcyclohexyl)phenyl] 4-[5,5-diethyl-10-(4-morpholin-4-ylphenyl)-10-phenyl-4,11-dioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),8,14,16-hexaen-16-yl]benzoate?

The InChIKey is QMTVCSKUAGGKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H63NO5/c1-4-7-9-12-41-15-17-42(18-16-41)43-23-30-50(31-24-43)64-57(61)45-21-19-44(20-22-45)46-25-32-51-53(39-46)54-40-63-58(5-2,6-3)55(54)52-33-34-59(65-56(51)52,47-13-10-8-11-14-47)48-26-28-49(29-27-48)60-35-37-62-38-36-60/h8,10-11,13-14,19-34,39,41-42H,4-7,9,12,15-18,35-38,40H2,1-3H3.

What are the key properties of [4-(4-pentylcyclohexyl)phenyl] 4-[5,5-diethyl-10-(4-morpholin-4-ylphenyl)-10-phenyl-4,11-dioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),8,14,16-hexaen-16-yl]benzoate?

[4-(4-pentylcyclohexyl)phenyl] 4-[5,5-diethyl-10-(4-morpholin-4-ylphenyl)-10-phenyl-4,11-dioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),8,14,16-hexaen-16-yl]benzoate has a molecular weight of 866.15 g/mol, XLogP of 14.31, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4-pentylcyclohexyl)phenyl] 4-[5,5-diethyl-10-(4-morpholin-4-ylphenyl)-10-phenyl-4,11-dioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),8,14,16-hexaen-16-yl]benzoate is sourced from PubChem (CID 90389129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).