About 1-(4-tert-butylphenyl)-2,3-bis(4-chlorophenyl)-6-(4-methoxyphenyl)-5-phenyl-4-[4-(trifluoromethyl)phenyl]benzene
1-(4-tert-butylphenyl)-2,3-bis(4-chlorophenyl)-6-(4-methoxyphenyl)-5-phenyl-4-[4-(trifluoromethyl)phenyl]benzene (PubChem CID 86341881) has the molecular formula C48H37Cl2F3O
and a molecular weight of 757.72 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2,3-bis(4-chlorophenyl)-6-(4-methoxyphenyl)-5-phenyl-4-[4-(trifluoromethyl)phenyl]benzene.
Molecular Properties
| Compound Name | 1-(4-tert-butylphenyl)-2,3-bis(4-chlorophenyl)-6-(4-methoxyphenyl)-5-phenyl-4-[4-(trifluoromethyl)phenyl]benzene |
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| PubChem CID | 86341881 |
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| Molecular Formula | C48H37Cl2F3O |
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| Molecular Weight | 757.72 g/mol |
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| Exact Mass | 756.22 |
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| IUPAC Name | 1-(4-tert-butylphenyl)-2,3-bis(4-chlorophenyl)-6-(4-methoxyphenyl)-5-phenyl-4-[4-(trifluoromethyl)phenyl]benzene |
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| SMILES | COc1ccc(-c2c(-c3ccccc3)c(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)c2-c2ccc(C(C)(C)C)cc2)cc1 |
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| InChI | InChI=1S/C48H37Cl2F3O/c1-47(2,3)36-20-10-31(11-21-36)43-45(34-16-26-39(50)27-17-34)44(33-14-24-38(49)25-15-33)42(32-12-22-37(23-13-32)48(51,52)53)41(30-8-6-5-7-9-30)46(43)35-18-28-40(54-4)29-19-35/h5-29H,1-4H3 |
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| InChIKey | ZDRIKRKMSVKWQT-UHFFFAOYSA-N |
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| XLogP | 15.32 |
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| TPSA | 9.23 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 1 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 54 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 757.72 |
| LogP ≤ 5 | 15.32 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 1 |
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Frequently Asked Questions
What is the IUPAC name of 1-(4-tert-butylphenyl)-2,3-bis(4-chlorophenyl)-6-(4-methoxyphenyl)-5-phenyl-4-[4-(trifluoromethyl)phenyl]benzene?
The IUPAC name of 1-(4-tert-butylphenyl)-2,3-bis(4-chlorophenyl)-6-(4-methoxyphenyl)-5-phenyl-4-[4-(trifluoromethyl)phenyl]benzene (CID 86341881) is 1-(4-tert-butylphenyl)-2,3-bis(4-chlorophenyl)-6-(4-methoxyphenyl)-5-phenyl-4-[4-(trifluoromethyl)phenyl]benzene.
What is the SMILES notation for 1-(4-tert-butylphenyl)-2,3-bis(4-chlorophenyl)-6-(4-methoxyphenyl)-5-phenyl-4-[4-(trifluoromethyl)phenyl]benzene?
The canonical SMILES for 1-(4-tert-butylphenyl)-2,3-bis(4-chlorophenyl)-6-(4-methoxyphenyl)-5-phenyl-4-[4-(trifluoromethyl)phenyl]benzene is COc1ccc(-c2c(-c3ccccc3)c(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)c2-c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-2,3-bis(4-chlorophenyl)-6-(4-methoxyphenyl)-5-phenyl-4-[4-(trifluoromethyl)phenyl]benzene?
The InChIKey is ZDRIKRKMSVKWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H37Cl2F3O/c1-47(2,3)36-20-10-31(11-21-36)43-45(34-16-26-39(50)27-17-34)44(33-14-24-38(49)25-15-33)42(32-12-22-37(23-13-32)48(51,52)53)41(30-8-6-5-7-9-30)46(43)35-18-28-40(54-4)29-19-35/h5-29H,1-4H3.
What are the key properties of 1-(4-tert-butylphenyl)-2,3-bis(4-chlorophenyl)-6-(4-methoxyphenyl)-5-phenyl-4-[4-(trifluoromethyl)phenyl]benzene?
1-(4-tert-butylphenyl)-2,3-bis(4-chlorophenyl)-6-(4-methoxyphenyl)-5-phenyl-4-[4-(trifluoromethyl)phenyl]benzene has a molecular weight of 757.72 g/mol, XLogP of 15.32, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-2,3-bis(4-chlorophenyl)-6-(4-methoxyphenyl)-5-phenyl-4-[4-(trifluoromethyl)phenyl]benzene is sourced from PubChem (CID 86341881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).