About [4-[4-[N-[3,5-bis(dithiophen-2-ylamino)phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate
[4-[4-[N-[3,5-bis(dithiophen-2-ylamino)phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate (PubChem CID 58520108) has the molecular formula C52H37N3O4S4
and a molecular weight of 896.15 g/mol. Its IUPAC name is [4-[4-[N-[3,5-bis(dithiophen-2-ylamino)phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate.
Molecular Properties
| Compound Name | [4-[4-[N-[3,5-bis(dithiophen-2-ylamino)phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate |
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| PubChem CID | 58520108 |
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| Molecular Formula | C52H37N3O4S4 |
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| Molecular Weight | 896.15 g/mol |
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| Exact Mass | 895.17 |
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| IUPAC Name | [4-[4-[N-[3,5-bis(dithiophen-2-ylamino)phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate |
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| SMILES | C=CC(=O)Oc1ccc(-c2ccc(N(c3ccc(-c4ccc(OC(=O)C=C)cc4)cc3)c3cc(N(c4cccs4)c4cccs4)cc(N(c4cccs4)c4cccs4)c3)cc2)cc1 |
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| InChI | InChI=1S/C52H37N3O4S4/c1-3-51(56)58-45-25-17-38(18-26-45)36-13-21-40(22-14-36)53(41-23-15-37(16-24-41)39-19-27-46(28-20-39)59-52(57)4-2)42-33-43(54(47-9-5-29-60-47)48-10-6-30-61-48)35-44(34-42)55(49-11-7-31-62-49)50-12-8-32-63-50/h3-35H,1-2H2 |
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| InChIKey | LDPJPOIJSAAYBD-UHFFFAOYSA-N |
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| XLogP | 15.86 |
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| TPSA | 62.32 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 63 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 896.15 |
| LogP ≤ 5 | 15.86 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[4-[N-[3,5-bis(dithiophen-2-ylamino)phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate?
The IUPAC name of [4-[4-[N-[3,5-bis(dithiophen-2-ylamino)phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate (CID 58520108) is [4-[4-[N-[3,5-bis(dithiophen-2-ylamino)phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate.
What is the SMILES notation for [4-[4-[N-[3,5-bis(dithiophen-2-ylamino)phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate?
The canonical SMILES for [4-[4-[N-[3,5-bis(dithiophen-2-ylamino)phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate is C=CC(=O)Oc1ccc(-c2ccc(N(c3ccc(-c4ccc(OC(=O)C=C)cc4)cc3)c3cc(N(c4cccs4)c4cccs4)cc(N(c4cccs4)c4cccs4)c3)cc2)cc1.
What is the InChIKey of [4-[4-[N-[3,5-bis(dithiophen-2-ylamino)phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate?
The InChIKey is LDPJPOIJSAAYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H37N3O4S4/c1-3-51(56)58-45-25-17-38(18-26-45)36-13-21-40(22-14-36)53(41-23-15-37(16-24-41)39-19-27-46(28-20-39)59-52(57)4-2)42-33-43(54(47-9-5-29-60-47)48-10-6-30-61-48)35-44(34-42)55(49-11-7-31-62-49)50-12-8-32-63-50/h3-35H,1-2H2.
What are the key properties of [4-[4-[N-[3,5-bis(dithiophen-2-ylamino)phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate?
[4-[4-[N-[3,5-bis(dithiophen-2-ylamino)phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate has a molecular weight of 896.15 g/mol, XLogP of 15.86, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[N-[3,5-bis(dithiophen-2-ylamino)phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate is sourced from PubChem (CID 58520108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).