About 1-(4-butylphenyl)-5-(4-chlorophenyl)-2-(3-methylphenyl)-6-phenyl-3,4-bis[4-(trifluoromethyl)phenyl]benzene
1-(4-butylphenyl)-5-(4-chlorophenyl)-2-(3-methylphenyl)-6-phenyl-3,4-bis[4-(trifluoromethyl)phenyl]benzene (PubChem CID 86341904) has the molecular formula C49H37ClF6
and a molecular weight of 775.28 g/mol. Its IUPAC name is 1-(4-butylphenyl)-5-(4-chlorophenyl)-2-(3-methylphenyl)-6-phenyl-3,4-bis[4-(trifluoromethyl)phenyl]benzene.
Molecular Properties
| Compound Name | 1-(4-butylphenyl)-5-(4-chlorophenyl)-2-(3-methylphenyl)-6-phenyl-3,4-bis[4-(trifluoromethyl)phenyl]benzene |
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| PubChem CID | 86341904 |
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| Molecular Formula | C49H37ClF6 |
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| Molecular Weight | 775.28 g/mol |
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| Exact Mass | 774.25 |
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| IUPAC Name | 1-(4-butylphenyl)-5-(4-chlorophenyl)-2-(3-methylphenyl)-6-phenyl-3,4-bis[4-(trifluoromethyl)phenyl]benzene |
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| SMILES | CCCCc1ccc(-c2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(C(F)(F)F)cc3)c2-c2cccc(C)c2)cc1 |
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| InChI | InChI=1S/C49H37ClF6/c1-3-4-10-32-14-16-34(17-15-32)45-42(33-11-6-5-7-12-33)44(37-22-28-41(50)29-23-37)43(35-18-24-39(25-19-35)48(51,52)53)46(47(45)38-13-8-9-31(2)30-38)36-20-26-40(27-21-36)49(54,55)56/h5-9,11-30H,3-4,10H2,1-2H3 |
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| InChIKey | MLVVSXVYBBQMIV-UHFFFAOYSA-N |
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| XLogP | 16.03 |
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| TPSA | 0.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 56 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 775.28 |
| LogP ≤ 5 | 16.03 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
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Frequently Asked Questions
What is the IUPAC name of 1-(4-butylphenyl)-5-(4-chlorophenyl)-2-(3-methylphenyl)-6-phenyl-3,4-bis[4-(trifluoromethyl)phenyl]benzene?
The IUPAC name of 1-(4-butylphenyl)-5-(4-chlorophenyl)-2-(3-methylphenyl)-6-phenyl-3,4-bis[4-(trifluoromethyl)phenyl]benzene (CID 86341904) is 1-(4-butylphenyl)-5-(4-chlorophenyl)-2-(3-methylphenyl)-6-phenyl-3,4-bis[4-(trifluoromethyl)phenyl]benzene.
What is the SMILES notation for 1-(4-butylphenyl)-5-(4-chlorophenyl)-2-(3-methylphenyl)-6-phenyl-3,4-bis[4-(trifluoromethyl)phenyl]benzene?
The canonical SMILES for 1-(4-butylphenyl)-5-(4-chlorophenyl)-2-(3-methylphenyl)-6-phenyl-3,4-bis[4-(trifluoromethyl)phenyl]benzene is CCCCc1ccc(-c2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(C(F)(F)F)cc3)c2-c2cccc(C)c2)cc1.
What is the InChIKey of 1-(4-butylphenyl)-5-(4-chlorophenyl)-2-(3-methylphenyl)-6-phenyl-3,4-bis[4-(trifluoromethyl)phenyl]benzene?
The InChIKey is MLVVSXVYBBQMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H37ClF6/c1-3-4-10-32-14-16-34(17-15-32)45-42(33-11-6-5-7-12-33)44(37-22-28-41(50)29-23-37)43(35-18-24-39(25-19-35)48(51,52)53)46(47(45)38-13-8-9-31(2)30-38)36-20-26-40(27-21-36)49(54,55)56/h5-9,11-30H,3-4,10H2,1-2H3.
What are the key properties of 1-(4-butylphenyl)-5-(4-chlorophenyl)-2-(3-methylphenyl)-6-phenyl-3,4-bis[4-(trifluoromethyl)phenyl]benzene?
1-(4-butylphenyl)-5-(4-chlorophenyl)-2-(3-methylphenyl)-6-phenyl-3,4-bis[4-(trifluoromethyl)phenyl]benzene has a molecular weight of 775.28 g/mol, XLogP of 16.03, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-5-(4-chlorophenyl)-2-(3-methylphenyl)-6-phenyl-3,4-bis[4-(trifluoromethyl)phenyl]benzene is sourced from PubChem (CID 86341904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).