[14-(4-butoxyphenyl)-14-(4-methoxyphenyl)-9,9-dimethyl-24-[4-[[4-[4-(4-pentylcyclohexyl)phenyl]benzoyl]amino]phenyl]-6-(trifluoromethyl)-15-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(25),2(10),3(8),4,6,11(16),12,17,19,21,23-undecaen-22-yl] 4-[4-(3-propyloctyl)phenyl]benzoate

C98H100F3NO6 — CID 146365062

About [14-(4-butoxyphenyl)-14-(4-methoxyphenyl)-9,9-dimethyl-24-[4-[[4-[4-(4-pentylcyclohexyl)phenyl]benzoyl]amino]phenyl]-6-(trifluoromethyl)-15-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(25),2(10),3(8),4,6,11(16),12,17,19,21,23-undecaen-22-yl] 4-[4-(3-propyloctyl)phenyl]benzoate

[14-(4-butoxyphenyl)-14-(4-methoxyphenyl)-9,9-dimethyl-24-[4-[[4-[4-(4-pentylcyclohexyl)phenyl]benzoyl]amino]phenyl]-6-(trifluoromethyl)-15-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(25),2(10),3(8),4,6,11(16),12,17,19,21,23-undecaen-22-yl] 4-[4-(3-propyloctyl)phenyl]benzoate (PubChem CID 146365062) has the molecular formula C98H100F3NO6 and a molecular weight of 1444.87 g/mol. Its IUPAC name is [14-(4-butoxyphenyl)-14-(4-methoxyphenyl)-9,9-dimethyl-24-[4-[[4-[4-(4-pentylcyclohexyl)phenyl]benzoyl]amino]phenyl]-6-(trifluoromethyl)-15-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(25),2(10),3(8),4,6,11(16),12,17,19,21,23-undecaen-22-yl] 4-[4-(3-propyloctyl)phenyl]benzoate.

Molecular Properties

• Compound Name: [14-(4-butoxyphenyl)-14-(4-methoxyphenyl)-9,9-dimethyl-24-[4-[[4-[4-(4-pentylcyclohexyl)phenyl]benzoyl]amino]phenyl]-6-(trifluoromethyl)-15-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(25),2(10),3(8),4,6,11(16),12,17,19,21,23-undecaen-22-yl] 4-[4-(3-propyloctyl)phenyl]benzoate
• PubChem CID: 146365062
• Molecular Formula: C98H100F3NO6
• Molecular Weight: 1444.87 g/mol
• Exact Mass: 1443.75
• IUPAC Name: [14-(4-butoxyphenyl)-14-(4-methoxyphenyl)-9,9-dimethyl-24-[4-[[4-[4-(4-pentylcyclohexyl)phenyl]benzoyl]amino]phenyl]-6-(trifluoromethyl)-15-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(25),2(10),3(8),4,6,11(16),12,17,19,21,23-undecaen-22-yl] 4-[4-(3-propyloctyl)phenyl]benzoate
• SMILES: CCCCCC(CCC)CCc1ccc(-c2ccc(C(=O)Oc3cccc4c3c(-c3ccc(NC(=O)c5ccc(-c6ccc(C7CCC(CCCCC)CC7)cc6)cc5)cc3)cc3c5c(c6c(c34)OC(c3ccc(OC)cc3)(c3ccc(OCCCC)cc3)C=C6)C(C)(C)c3cc(C(F)(F)F)ccc3-5)cc2)cc1
• InChI: InChI=1S/C98H100F3NO6/c1-8-12-15-19-64(18-11-4)23-24-66-27-31-68(32-28-66)72-39-43-75(44-40-72)95(104)107-88-22-17-21-83-89(88)85(73-45-52-79(53-46-73)102-94(103)74-41-37-71(38-42-74)70-35-33-69(34-36-70)67-29-25-65(26-30-67)20-16-13-9-2)63-86-90-82-58-51-78(98(99,100)101)62-87(82)96(5,6)92(90)84-59-60-97(108-93(84)91(83)86,76-47-54-80(105-7)55-48-76)77-49-56-81(57-50-77)106-61-14-10-3/h17,21-22,27-28,31-60,62-65,67H,8-16,18-20,23-26,29-30,61H2,1-7H3,(H,102,103)
• InChIKey: ZCCAWTUSZLVELX-UHFFFAOYSA-N
• XLogP: 27.11
• TPSA: 83.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 28
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1444.87
LogP ≤ 5	27.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [14-(4-butoxyphenyl)-14-(4-methoxyphenyl)-9,9-dimethyl-24-[4-[[4-[4-(4-pentylcyclohexyl)phenyl]benzoyl]amino]phenyl]-6-(trifluoromethyl)-15-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(25),2(10),3(8),4,6,11(16),12,17,19,21,23-undecaen-22-yl] 4-[4-(3-propyloctyl)phenyl]benzoate?

The IUPAC name of [14-(4-butoxyphenyl)-14-(4-methoxyphenyl)-9,9-dimethyl-24-[4-[[4-[4-(4-pentylcyclohexyl)phenyl]benzoyl]amino]phenyl]-6-(trifluoromethyl)-15-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(25),2(10),3(8),4,6,11(16),12,17,19,21,23-undecaen-22-yl] 4-[4-(3-propyloctyl)phenyl]benzoate (CID 146365062) is [14-(4-butoxyphenyl)-14-(4-methoxyphenyl)-9,9-dimethyl-24-[4-[[4-[4-(4-pentylcyclohexyl)phenyl]benzoyl]amino]phenyl]-6-(trifluoromethyl)-15-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(25),2(10),3(8),4,6,11(16),12,17,19,21,23-undecaen-22-yl] 4-[4-(3-propyloctyl)phenyl]benzoate.

What is the SMILES notation for [14-(4-butoxyphenyl)-14-(4-methoxyphenyl)-9,9-dimethyl-24-[4-[[4-[4-(4-pentylcyclohexyl)phenyl]benzoyl]amino]phenyl]-6-(trifluoromethyl)-15-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(25),2(10),3(8),4,6,11(16),12,17,19,21,23-undecaen-22-yl] 4-[4-(3-propyloctyl)phenyl]benzoate?

The canonical SMILES for [14-(4-butoxyphenyl)-14-(4-methoxyphenyl)-9,9-dimethyl-24-[4-[[4-[4-(4-pentylcyclohexyl)phenyl]benzoyl]amino]phenyl]-6-(trifluoromethyl)-15-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(25),2(10),3(8),4,6,11(16),12,17,19,21,23-undecaen-22-yl] 4-[4-(3-propyloctyl)phenyl]benzoate is CCCCCC(CCC)CCc1ccc(-c2ccc(C(=O)Oc3cccc4c3c(-c3ccc(NC(=O)c5ccc(-c6ccc(C7CCC(CCCCC)CC7)cc6)cc5)cc3)cc3c5c(c6c(c34)OC(c3ccc(OC)cc3)(c3ccc(OCCCC)cc3)C=C6)C(C)(C)c3cc(C(F)(F)F)ccc3-5)cc2)cc1.

What is the InChIKey of [14-(4-butoxyphenyl)-14-(4-methoxyphenyl)-9,9-dimethyl-24-[4-[[4-[4-(4-pentylcyclohexyl)phenyl]benzoyl]amino]phenyl]-6-(trifluoromethyl)-15-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(25),2(10),3(8),4,6,11(16),12,17,19,21,23-undecaen-22-yl] 4-[4-(3-propyloctyl)phenyl]benzoate?

The InChIKey is ZCCAWTUSZLVELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H100F3NO6/c1-8-12-15-19-64(18-11-4)23-24-66-27-31-68(32-28-66)72-39-43-75(44-40-72)95(104)107-88-22-17-21-83-89(88)85(73-45-52-79(53-46-73)102-94(103)74-41-37-71(38-42-74)70-35-33-69(34-36-70)67-29-25-65(26-30-67)20-16-13-9-2)63-86-90-82-58-51-78(98(99,100)101)62-87(82)96(5,6)92(90)84-59-60-97(108-93(84)91(83)86,76-47-54-80(105-7)55-48-76)77-49-56-81(57-50-77)106-61-14-10-3/h17,21-22,27-28,31-60,62-65,67H,8-16,18-20,23-26,29-30,61H2,1-7H3,(H,102,103).

What are the key properties of [14-(4-butoxyphenyl)-14-(4-methoxyphenyl)-9,9-dimethyl-24-[4-[[4-[4-(4-pentylcyclohexyl)phenyl]benzoyl]amino]phenyl]-6-(trifluoromethyl)-15-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(25),2(10),3(8),4,6,11(16),12,17,19,21,23-undecaen-22-yl] 4-[4-(3-propyloctyl)phenyl]benzoate?

[14-(4-butoxyphenyl)-14-(4-methoxyphenyl)-9,9-dimethyl-24-[4-[[4-[4-(4-pentylcyclohexyl)phenyl]benzoyl]amino]phenyl]-6-(trifluoromethyl)-15-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(25),2(10),3(8),4,6,11(16),12,17,19,21,23-undecaen-22-yl] 4-[4-(3-propyloctyl)phenyl]benzoate has a molecular weight of 1444.87 g/mol, XLogP of 27.11, 28 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [14-(4-butoxyphenyl)-14-(4-methoxyphenyl)-9,9-dimethyl-24-[4-[[4-[4-(4-pentylcyclohexyl)phenyl]benzoyl]amino]phenyl]-6-(trifluoromethyl)-15-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(25),2(10),3(8),4,6,11(16),12,17,19,21,23-undecaen-22-yl] 4-[4-(3-propyloctyl)phenyl]benzoate is sourced from PubChem (CID 146365062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).