About 1-[2-methyl-5-(2-methylphenyl)phenyl]-2,5-bis(2-methylphenyl)-4-[2-(trifluoromethyl)-5-[2-(trifluoromethyl)phenyl]phenyl]benzene
1-[2-methyl-5-(2-methylphenyl)phenyl]-2,5-bis(2-methylphenyl)-4-[2-(trifluoromethyl)-5-[2-(trifluoromethyl)phenyl]phenyl]benzene (PubChem CID 59609359) has the molecular formula C48H36F6
and a molecular weight of 726.80 g/mol. Its IUPAC name is 1-[2-methyl-5-(2-methylphenyl)phenyl]-2,5-bis(2-methylphenyl)-4-[2-(trifluoromethyl)-5-[2-(trifluoromethyl)phenyl]phenyl]benzene.
Molecular Properties
| Compound Name | 1-[2-methyl-5-(2-methylphenyl)phenyl]-2,5-bis(2-methylphenyl)-4-[2-(trifluoromethyl)-5-[2-(trifluoromethyl)phenyl]phenyl]benzene |
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| PubChem CID | 59609359 |
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| Molecular Formula | C48H36F6 |
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| Molecular Weight | 726.80 g/mol |
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| Exact Mass | 726.27 |
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| IUPAC Name | 1-[2-methyl-5-(2-methylphenyl)phenyl]-2,5-bis(2-methylphenyl)-4-[2-(trifluoromethyl)-5-[2-(trifluoromethyl)phenyl]phenyl]benzene |
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| SMILES | Cc1ccccc1-c1ccc(C)c(-c2cc(-c3ccccc3C)c(-c3cc(-c4ccccc4C(F)(F)F)ccc3C(F)(F)F)cc2-c2ccccc2C)c1 |
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| InChI | InChI=1S/C48H36F6/c1-29-13-5-8-16-35(29)33-22-21-32(4)39(25-33)42-27-41(37-18-10-7-15-31(37)3)43(28-40(42)36-17-9-6-14-30(36)2)44-26-34(23-24-46(44)48(52,53)54)38-19-11-12-20-45(38)47(49,50)51/h5-28H,1-4H3 |
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| InChIKey | XITYAEHCEIRLJF-UHFFFAOYSA-N |
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| XLogP | 14.96 |
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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 | 6 |
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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 | 726.80 |
| LogP ≤ 5 | 14.96 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
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Frequently Asked Questions
What is the IUPAC name of 1-[2-methyl-5-(2-methylphenyl)phenyl]-2,5-bis(2-methylphenyl)-4-[2-(trifluoromethyl)-5-[2-(trifluoromethyl)phenyl]phenyl]benzene?
The IUPAC name of 1-[2-methyl-5-(2-methylphenyl)phenyl]-2,5-bis(2-methylphenyl)-4-[2-(trifluoromethyl)-5-[2-(trifluoromethyl)phenyl]phenyl]benzene (CID 59609359) is 1-[2-methyl-5-(2-methylphenyl)phenyl]-2,5-bis(2-methylphenyl)-4-[2-(trifluoromethyl)-5-[2-(trifluoromethyl)phenyl]phenyl]benzene.
What is the SMILES notation for 1-[2-methyl-5-(2-methylphenyl)phenyl]-2,5-bis(2-methylphenyl)-4-[2-(trifluoromethyl)-5-[2-(trifluoromethyl)phenyl]phenyl]benzene?
The canonical SMILES for 1-[2-methyl-5-(2-methylphenyl)phenyl]-2,5-bis(2-methylphenyl)-4-[2-(trifluoromethyl)-5-[2-(trifluoromethyl)phenyl]phenyl]benzene is Cc1ccccc1-c1ccc(C)c(-c2cc(-c3ccccc3C)c(-c3cc(-c4ccccc4C(F)(F)F)ccc3C(F)(F)F)cc2-c2ccccc2C)c1.
What is the InChIKey of 1-[2-methyl-5-(2-methylphenyl)phenyl]-2,5-bis(2-methylphenyl)-4-[2-(trifluoromethyl)-5-[2-(trifluoromethyl)phenyl]phenyl]benzene?
The InChIKey is XITYAEHCEIRLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36F6/c1-29-13-5-8-16-35(29)33-22-21-32(4)39(25-33)42-27-41(37-18-10-7-15-31(37)3)43(28-40(42)36-17-9-6-14-30(36)2)44-26-34(23-24-46(44)48(52,53)54)38-19-11-12-20-45(38)47(49,50)51/h5-28H,1-4H3.
What are the key properties of 1-[2-methyl-5-(2-methylphenyl)phenyl]-2,5-bis(2-methylphenyl)-4-[2-(trifluoromethyl)-5-[2-(trifluoromethyl)phenyl]phenyl]benzene?
1-[2-methyl-5-(2-methylphenyl)phenyl]-2,5-bis(2-methylphenyl)-4-[2-(trifluoromethyl)-5-[2-(trifluoromethyl)phenyl]phenyl]benzene has a molecular weight of 726.80 g/mol, XLogP of 14.96, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-5-(2-methylphenyl)phenyl]-2,5-bis(2-methylphenyl)-4-[2-(trifluoromethyl)-5-[2-(trifluoromethyl)phenyl]phenyl]benzene is sourced from PubChem (CID 59609359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).