About N,N-bis[4-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]phenyl]-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]aniline
N,N-bis[4-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]phenyl]-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]aniline (PubChem CID 143481047) has the molecular formula C45H30F9NO2
and a molecular weight of 787.72 g/mol. Its IUPAC name is N,N-bis[4-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]phenyl]-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]aniline.
Molecular Properties
| Compound Name | N,N-bis[4-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]phenyl]-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]aniline |
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| PubChem CID | 143481047 |
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| Molecular Formula | C45H30F9NO2 |
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| Molecular Weight | 787.72 g/mol |
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| Exact Mass | 787.21 |
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| IUPAC Name | N,N-bis[4-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]phenyl]-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]aniline |
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| SMILES | FC(F)(F)Oc1ccc(/C=C/c2ccc(N(c3ccc(/C=C/c4ccc(OC(F)(F)F)cc4)cc3)c3ccc(/C=C/c4ccc(C(F)(F)F)cc4)cc3)cc2)cc1 |
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| InChI | InChI=1S/C45H30F9NO2/c46-43(47,48)37-19-7-31(8-20-37)1-2-32-9-21-38(22-10-32)55(39-23-11-33(12-24-39)3-5-35-15-27-41(28-16-35)56-44(49,50)51)40-25-13-34(14-26-40)4-6-36-17-29-42(30-18-36)57-45(52,53)54/h1-30H/b2-1+,5-3+,6-4+ |
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| InChIKey | QUTAVHONTFHDAE-CRQXNEITSA-N |
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| XLogP | 14.48 |
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| TPSA | 21.70 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 57 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 787.72 |
| LogP ≤ 5 | 14.48 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N,N-bis[4-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]phenyl]-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]aniline?
The IUPAC name of N,N-bis[4-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]phenyl]-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]aniline (CID 143481047) is N,N-bis[4-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]phenyl]-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]aniline.
What is the SMILES notation for N,N-bis[4-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]phenyl]-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]aniline?
The canonical SMILES for N,N-bis[4-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]phenyl]-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]aniline is FC(F)(F)Oc1ccc(/C=C/c2ccc(N(c3ccc(/C=C/c4ccc(OC(F)(F)F)cc4)cc3)c3ccc(/C=C/c4ccc(C(F)(F)F)cc4)cc3)cc2)cc1.
What is the InChIKey of N,N-bis[4-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]phenyl]-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]aniline?
The InChIKey is QUTAVHONTFHDAE-CRQXNEITSA-N. The full InChI is InChI=1S/C45H30F9NO2/c46-43(47,48)37-19-7-31(8-20-37)1-2-32-9-21-38(22-10-32)55(39-23-11-33(12-24-39)3-5-35-15-27-41(28-16-35)56-44(49,50)51)40-25-13-34(14-26-40)4-6-36-17-29-42(30-18-36)57-45(52,53)54/h1-30H/b2-1+,5-3+,6-4+.
What are the key properties of N,N-bis[4-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]phenyl]-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]aniline?
N,N-bis[4-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]phenyl]-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]aniline has a molecular weight of 787.72 g/mol, XLogP of 14.48, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[4-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]phenyl]-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]aniline is sourced from PubChem (CID 143481047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).