About 4-[4-methyl-5-[4-(4-phenoxy-N-(4-phenoxyphenyl)anilino)phenyl]thiophen-2-yl]-N,N-bis(4-phenoxyphenyl)aniline
4-[4-methyl-5-[4-(4-phenoxy-N-(4-phenoxyphenyl)anilino)phenyl]thiophen-2-yl]-N,N-bis(4-phenoxyphenyl)aniline (PubChem CID 90057957) has the molecular formula C65H48N2O4S
and a molecular weight of 953.18 g/mol. Its IUPAC name is 4-[4-methyl-5-[4-(4-phenoxy-N-(4-phenoxyphenyl)anilino)phenyl]thiophen-2-yl]-N,N-bis(4-phenoxyphenyl)aniline.
Molecular Properties
| Compound Name | 4-[4-methyl-5-[4-(4-phenoxy-N-(4-phenoxyphenyl)anilino)phenyl]thiophen-2-yl]-N,N-bis(4-phenoxyphenyl)aniline |
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| PubChem CID | 90057957 |
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| Molecular Formula | C65H48N2O4S |
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| Molecular Weight | 953.18 g/mol |
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| Exact Mass | 952.33 |
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| IUPAC Name | 4-[4-methyl-5-[4-(4-phenoxy-N-(4-phenoxyphenyl)anilino)phenyl]thiophen-2-yl]-N,N-bis(4-phenoxyphenyl)aniline |
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| SMILES | Cc1cc(-c2ccc(N(c3ccc(Oc4ccccc4)cc3)c3ccc(Oc4ccccc4)cc3)cc2)sc1-c1ccc(N(c2ccc(Oc3ccccc3)cc2)c2ccc(Oc3ccccc3)cc2)cc1 |
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| InChI | InChI=1S/C65H48N2O4S/c1-47-46-64(48-22-26-50(27-23-48)66(52-30-38-60(39-31-52)68-56-14-6-2-7-15-56)53-32-40-61(41-33-53)69-57-16-8-3-9-17-57)72-65(47)49-24-28-51(29-25-49)67(54-34-42-62(43-35-54)70-58-18-10-4-11-19-58)55-36-44-63(45-37-55)71-59-20-12-5-13-21-59/h2-46H,1H3 |
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| InChIKey | UMDRXMYFCTVOHU-UHFFFAOYSA-N |
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| XLogP | 19.50 |
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| TPSA | 43.40 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 72 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 953.18 |
| LogP ≤ 5 | 19.50 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 4-[4-methyl-5-[4-(4-phenoxy-N-(4-phenoxyphenyl)anilino)phenyl]thiophen-2-yl]-N,N-bis(4-phenoxyphenyl)aniline?
The IUPAC name of 4-[4-methyl-5-[4-(4-phenoxy-N-(4-phenoxyphenyl)anilino)phenyl]thiophen-2-yl]-N,N-bis(4-phenoxyphenyl)aniline (CID 90057957) is 4-[4-methyl-5-[4-(4-phenoxy-N-(4-phenoxyphenyl)anilino)phenyl]thiophen-2-yl]-N,N-bis(4-phenoxyphenyl)aniline.
What is the SMILES notation for 4-[4-methyl-5-[4-(4-phenoxy-N-(4-phenoxyphenyl)anilino)phenyl]thiophen-2-yl]-N,N-bis(4-phenoxyphenyl)aniline?
The canonical SMILES for 4-[4-methyl-5-[4-(4-phenoxy-N-(4-phenoxyphenyl)anilino)phenyl]thiophen-2-yl]-N,N-bis(4-phenoxyphenyl)aniline is Cc1cc(-c2ccc(N(c3ccc(Oc4ccccc4)cc3)c3ccc(Oc4ccccc4)cc3)cc2)sc1-c1ccc(N(c2ccc(Oc3ccccc3)cc2)c2ccc(Oc3ccccc3)cc2)cc1.
What is the InChIKey of 4-[4-methyl-5-[4-(4-phenoxy-N-(4-phenoxyphenyl)anilino)phenyl]thiophen-2-yl]-N,N-bis(4-phenoxyphenyl)aniline?
The InChIKey is UMDRXMYFCTVOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H48N2O4S/c1-47-46-64(48-22-26-50(27-23-48)66(52-30-38-60(39-31-52)68-56-14-6-2-7-15-56)53-32-40-61(41-33-53)69-57-16-8-3-9-17-57)72-65(47)49-24-28-51(29-25-49)67(54-34-42-62(43-35-54)70-58-18-10-4-11-19-58)55-36-44-63(45-37-55)71-59-20-12-5-13-21-59/h2-46H,1H3.
What are the key properties of 4-[4-methyl-5-[4-(4-phenoxy-N-(4-phenoxyphenyl)anilino)phenyl]thiophen-2-yl]-N,N-bis(4-phenoxyphenyl)aniline?
4-[4-methyl-5-[4-(4-phenoxy-N-(4-phenoxyphenyl)anilino)phenyl]thiophen-2-yl]-N,N-bis(4-phenoxyphenyl)aniline has a molecular weight of 953.18 g/mol, XLogP of 19.50, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-5-[4-(4-phenoxy-N-(4-phenoxyphenyl)anilino)phenyl]thiophen-2-yl]-N,N-bis(4-phenoxyphenyl)aniline is sourced from PubChem (CID 90057957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).