[4-[4-[5,5-bis(4-hydroxyphenyl)-10-methoxy-21,21-dimethyl-17,19-bis(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-yl]piperazin-1-yl]phenyl] 3-(4-pentylcyclohexyl)cyclohexane-1-carboxylate

C65H68F6N2O6 — CID 162545559

About [4-[4-[5,5-bis(4-hydroxyphenyl)-10-methoxy-21,21-dimethyl-17,19-bis(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-yl]piperazin-1-yl]phenyl] 3-(4-pentylcyclohexyl)cyclohexane-1-carboxylate

[4-[4-[5,5-bis(4-hydroxyphenyl)-10-methoxy-21,21-dimethyl-17,19-bis(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-yl]piperazin-1-yl]phenyl] 3-(4-pentylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 162545559) has the molecular formula C65H68F6N2O6 and a molecular weight of 1087.25 g/mol. Its IUPAC name is [4-[4-[5,5-bis(4-hydroxyphenyl)-10-methoxy-21,21-dimethyl-17,19-bis(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-yl]piperazin-1-yl]phenyl] 3-(4-pentylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [4-[4-[5,5-bis(4-hydroxyphenyl)-10-methoxy-21,21-dimethyl-17,19-bis(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-yl]piperazin-1-yl]phenyl] 3-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
• PubChem CID: 162545559
• Molecular Formula: C65H68F6N2O6
• Molecular Weight: 1087.25 g/mol
• Exact Mass: 1086.50
• IUPAC Name: [4-[4-[5,5-bis(4-hydroxyphenyl)-10-methoxy-21,21-dimethyl-17,19-bis(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-yl]piperazin-1-yl]phenyl] 3-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
• SMILES: CCCCCC1CCC(C2CCCC(C(=O)Oc3ccc(N4CCN(c5cc6c7c(c8c(c6cc5OC)OC(c5ccc(O)cc5)(c5ccc(O)cc5)C=C8)C(C)(C)c5c-7cc(C(F)(F)F)cc5C(F)(F)F)CC4)cc3)C2)CC1
• InChI: InChI=1S/C65H68F6N2O6/c1-5-6-7-9-39-12-14-40(15-13-39)41-10-8-11-42(34-41)61(76)78-49-26-20-46(21-27-49)72-30-32-73(33-31-72)55-37-51-52(38-56(55)77-4)60-50(28-29-63(79-60,43-16-22-47(74)23-17-43)44-18-24-48(75)25-19-44)59-57(51)53-35-45(64(66,67)68)36-54(65(69,70)71)58(53)62(59,2)3/h16-29,35-42,74-75H,5-15,30-34H2,1-4H3
• InChIKey: JPPLFYPRXSMQSR-UHFFFAOYSA-N
• XLogP: 16.38
• TPSA: 91.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1087.25
LogP ≤ 5	16.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-[5,5-bis(4-hydroxyphenyl)-10-methoxy-21,21-dimethyl-17,19-bis(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-yl]piperazin-1-yl]phenyl] 3-(4-pentylcyclohexyl)cyclohexane-1-carboxylate?

The IUPAC name of [4-[4-[5,5-bis(4-hydroxyphenyl)-10-methoxy-21,21-dimethyl-17,19-bis(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-yl]piperazin-1-yl]phenyl] 3-(4-pentylcyclohexyl)cyclohexane-1-carboxylate (CID 162545559) is [4-[4-[5,5-bis(4-hydroxyphenyl)-10-methoxy-21,21-dimethyl-17,19-bis(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-yl]piperazin-1-yl]phenyl] 3-(4-pentylcyclohexyl)cyclohexane-1-carboxylate.

What is the SMILES notation for [4-[4-[5,5-bis(4-hydroxyphenyl)-10-methoxy-21,21-dimethyl-17,19-bis(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-yl]piperazin-1-yl]phenyl] 3-(4-pentylcyclohexyl)cyclohexane-1-carboxylate?

The canonical SMILES for [4-[4-[5,5-bis(4-hydroxyphenyl)-10-methoxy-21,21-dimethyl-17,19-bis(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-yl]piperazin-1-yl]phenyl] 3-(4-pentylcyclohexyl)cyclohexane-1-carboxylate is CCCCCC1CCC(C2CCCC(C(=O)Oc3ccc(N4CCN(c5cc6c7c(c8c(c6cc5OC)OC(c5ccc(O)cc5)(c5ccc(O)cc5)C=C8)C(C)(C)c5c-7cc(C(F)(F)F)cc5C(F)(F)F)CC4)cc3)C2)CC1.

What is the InChIKey of [4-[4-[5,5-bis(4-hydroxyphenyl)-10-methoxy-21,21-dimethyl-17,19-bis(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-yl]piperazin-1-yl]phenyl] 3-(4-pentylcyclohexyl)cyclohexane-1-carboxylate?

The InChIKey is JPPLFYPRXSMQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H68F6N2O6/c1-5-6-7-9-39-12-14-40(15-13-39)41-10-8-11-42(34-41)61(76)78-49-26-20-46(21-27-49)72-30-32-73(33-31-72)55-37-51-52(38-56(55)77-4)60-50(28-29-63(79-60,43-16-22-47(74)23-17-43)44-18-24-48(75)25-19-44)59-57(51)53-35-45(64(66,67)68)36-54(65(69,70)71)58(53)62(59,2)3/h16-29,35-42,74-75H,5-15,30-34H2,1-4H3.

What are the key properties of [4-[4-[5,5-bis(4-hydroxyphenyl)-10-methoxy-21,21-dimethyl-17,19-bis(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-yl]piperazin-1-yl]phenyl] 3-(4-pentylcyclohexyl)cyclohexane-1-carboxylate?

[4-[4-[5,5-bis(4-hydroxyphenyl)-10-methoxy-21,21-dimethyl-17,19-bis(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-yl]piperazin-1-yl]phenyl] 3-(4-pentylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 1087.25 g/mol, XLogP of 16.38, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[5,5-bis(4-hydroxyphenyl)-10-methoxy-21,21-dimethyl-17,19-bis(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-yl]piperazin-1-yl]phenyl] 3-(4-pentylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 162545559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).