About 4-[4-[[2,5-bis[4-(dimethylamino)phenyl]thiophen-3-yl]disulfanyl]-5-[4-(dimethylamino)phenyl]thiophen-2-yl]-N,N-dimethylaniline
4-[4-[[2,5-bis[4-(dimethylamino)phenyl]thiophen-3-yl]disulfanyl]-5-[4-(dimethylamino)phenyl]thiophen-2-yl]-N,N-dimethylaniline (PubChem CID 10842490) has the molecular formula C40H42N4S4
and a molecular weight of 707.07 g/mol. Its IUPAC name is 4-[4-[[2,5-bis[4-(dimethylamino)phenyl]thiophen-3-yl]disulfanyl]-5-[4-(dimethylamino)phenyl]thiophen-2-yl]-N,N-dimethylaniline.
Molecular Properties
| Compound Name | 4-[4-[[2,5-bis[4-(dimethylamino)phenyl]thiophen-3-yl]disulfanyl]-5-[4-(dimethylamino)phenyl]thiophen-2-yl]-N,N-dimethylaniline |
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| PubChem CID | 10842490 |
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| Molecular Formula | C40H42N4S4 |
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| Molecular Weight | 707.07 g/mol |
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| Exact Mass | 706.23 |
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| IUPAC Name | 4-[4-[[2,5-bis[4-(dimethylamino)phenyl]thiophen-3-yl]disulfanyl]-5-[4-(dimethylamino)phenyl]thiophen-2-yl]-N,N-dimethylaniline |
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| SMILES | CN(C)c1ccc(-c2cc(SSc3cc(-c4ccc(N(C)C)cc4)sc3-c3ccc(N(C)C)cc3)c(-c3ccc(N(C)C)cc3)s2)cc1 |
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| InChI | InChI=1S/C40H42N4S4/c1-41(2)31-17-9-27(10-18-31)35-25-37(39(45-35)29-13-21-33(22-14-29)43(5)6)47-48-38-26-36(28-11-19-32(20-12-28)42(3)4)46-40(38)30-15-23-34(24-16-30)44(7)8/h9-26H,1-8H3 |
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| InChIKey | ABANAOUSDXZPJE-UHFFFAOYSA-N |
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| XLogP | 11.54 |
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| TPSA | 12.96 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 707.07 |
| LogP ≤ 5 | 11.54 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'disulphide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[4-[[2,5-bis[4-(dimethylamino)phenyl]thiophen-3-yl]disulfanyl]-5-[4-(dimethylamino)phenyl]thiophen-2-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[4-[[2,5-bis[4-(dimethylamino)phenyl]thiophen-3-yl]disulfanyl]-5-[4-(dimethylamino)phenyl]thiophen-2-yl]-N,N-dimethylaniline (CID 10842490) is 4-[4-[[2,5-bis[4-(dimethylamino)phenyl]thiophen-3-yl]disulfanyl]-5-[4-(dimethylamino)phenyl]thiophen-2-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[4-[[2,5-bis[4-(dimethylamino)phenyl]thiophen-3-yl]disulfanyl]-5-[4-(dimethylamino)phenyl]thiophen-2-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[4-[[2,5-bis[4-(dimethylamino)phenyl]thiophen-3-yl]disulfanyl]-5-[4-(dimethylamino)phenyl]thiophen-2-yl]-N,N-dimethylaniline is CN(C)c1ccc(-c2cc(SSc3cc(-c4ccc(N(C)C)cc4)sc3-c3ccc(N(C)C)cc3)c(-c3ccc(N(C)C)cc3)s2)cc1.
What is the InChIKey of 4-[4-[[2,5-bis[4-(dimethylamino)phenyl]thiophen-3-yl]disulfanyl]-5-[4-(dimethylamino)phenyl]thiophen-2-yl]-N,N-dimethylaniline?
The InChIKey is ABANAOUSDXZPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N4S4/c1-41(2)31-17-9-27(10-18-31)35-25-37(39(45-35)29-13-21-33(22-14-29)43(5)6)47-48-38-26-36(28-11-19-32(20-12-28)42(3)4)46-40(38)30-15-23-34(24-16-30)44(7)8/h9-26H,1-8H3.
What are the key properties of 4-[4-[[2,5-bis[4-(dimethylamino)phenyl]thiophen-3-yl]disulfanyl]-5-[4-(dimethylamino)phenyl]thiophen-2-yl]-N,N-dimethylaniline?
4-[4-[[2,5-bis[4-(dimethylamino)phenyl]thiophen-3-yl]disulfanyl]-5-[4-(dimethylamino)phenyl]thiophen-2-yl]-N,N-dimethylaniline has a molecular weight of 707.07 g/mol, XLogP of 11.54, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2,5-bis[4-(dimethylamino)phenyl]thiophen-3-yl]disulfanyl]-5-[4-(dimethylamino)phenyl]thiophen-2-yl]-N,N-dimethylaniline is sourced from PubChem (CID 10842490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).