About [4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl] 4-[4-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenoxy]carbonyl-N-[4-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenoxy]carbonylphenyl]anilino]benzoate
[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl] 4-[4-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenoxy]carbonyl-N-[4-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenoxy]carbonylphenyl]anilino]benzoate (PubChem CID 102424353) has the molecular formula C60H36F9N7O6
and a molecular weight of 1121.97 g/mol. Its IUPAC name is [4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl] 4-[4-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenoxy]carbonyl-N-[4-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenoxy]carbonylphenyl]anilino]benzoate.
Molecular Properties
| Compound Name | [4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl] 4-[4-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenoxy]carbonyl-N-[4-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenoxy]carbonylphenyl]anilino]benzoate |
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| PubChem CID | 102424353 |
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| Molecular Formula | C60H36F9N7O6 |
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| Molecular Weight | 1121.97 g/mol |
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| Exact Mass | 1121.26 |
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| IUPAC Name | [4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl] 4-[4-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenoxy]carbonyl-N-[4-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenoxy]carbonylphenyl]anilino]benzoate |
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| SMILES | O=C(Oc1ccc(/N=N/c2ccc(C(F)(F)F)cc2)cc1)c1ccc(N(c2ccc(C(=O)Oc3ccc(/N=N/c4ccc(C(F)(F)F)cc4)cc3)cc2)c2ccc(C(=O)Oc3ccc(/N=N/c4ccc(C(F)(F)F)cc4)cc3)cc2)cc1 |
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| InChI | InChI=1S/C60H36F9N7O6/c61-58(62,63)40-7-13-43(14-8-40)70-73-46-19-31-52(32-20-46)80-55(77)37-1-25-49(26-2-37)76(50-27-3-38(4-28-50)56(78)81-53-33-21-47(22-34-53)74-71-44-15-9-41(10-16-44)59(64,65)66)51-29-5-39(6-30-51)57(79)82-54-35-23-48(24-36-54)75-72-45-17-11-42(12-18-45)60(67,68)69/h1-36H/b73-70+,74-71+,75-72+ |
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| InChIKey | SMLZEDDAOYEHQY-KPWKXILASA-N |
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| XLogP | 19.12 |
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| TPSA | 156.30 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 13 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 82 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 1121.97 |
| LogP ≤ 5 | 19.12 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 13 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Analyze [4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl] 4-[4-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenoxy]carbonyl-N-[4-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenoxy]carbonylphenyl]anilino]benzoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of [4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl] 4-[4-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenoxy]carbonyl-N-[4-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenoxy]carbonylphenyl]anilino]benzoate?
The IUPAC name of [4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl] 4-[4-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenoxy]carbonyl-N-[4-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenoxy]carbonylphenyl]anilino]benzoate (CID 102424353) is [4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl] 4-[4-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenoxy]carbonyl-N-[4-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenoxy]carbonylphenyl]anilino]benzoate.
What is the SMILES notation for [4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl] 4-[4-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenoxy]carbonyl-N-[4-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenoxy]carbonylphenyl]anilino]benzoate?
The canonical SMILES for [4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl] 4-[4-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenoxy]carbonyl-N-[4-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenoxy]carbonylphenyl]anilino]benzoate is O=C(Oc1ccc(/N=N/c2ccc(C(F)(F)F)cc2)cc1)c1ccc(N(c2ccc(C(=O)Oc3ccc(/N=N/c4ccc(C(F)(F)F)cc4)cc3)cc2)c2ccc(C(=O)Oc3ccc(/N=N/c4ccc(C(F)(F)F)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl] 4-[4-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenoxy]carbonyl-N-[4-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenoxy]carbonylphenyl]anilino]benzoate?
The InChIKey is SMLZEDDAOYEHQY-KPWKXILASA-N. The full InChI is InChI=1S/C60H36F9N7O6/c61-58(62,63)40-7-13-43(14-8-40)70-73-46-19-31-52(32-20-46)80-55(77)37-1-25-49(26-2-37)76(50-27-3-38(4-28-50)56(78)81-53-33-21-47(22-34-53)74-71-44-15-9-41(10-16-44)59(64,65)66)51-29-5-39(6-30-51)57(79)82-54-35-23-48(24-36-54)75-72-45-17-11-42(12-18-45)60(67,68)69/h1-36H/b73-70+,74-71+,75-72+.
What are the key properties of [4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl] 4-[4-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenoxy]carbonyl-N-[4-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenoxy]carbonylphenyl]anilino]benzoate?
[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl] 4-[4-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenoxy]carbonyl-N-[4-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenoxy]carbonylphenyl]anilino]benzoate has a molecular weight of 1121.97 g/mol, XLogP of 19.12, 15 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl] 4-[4-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenoxy]carbonyl-N-[4-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenoxy]carbonylphenyl]anilino]benzoate is sourced from PubChem (CID 102424353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).