About 4-[6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;pyrimidine-5-carbonitrile
4-[6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;pyrimidine-5-carbonitrile (PubChem CID 174480908) has the molecular formula C38H25F3N4O
and a molecular weight of 610.64 g/mol. Its IUPAC name is 4-[6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;pyrimidine-5-carbonitrile.
Molecular Properties
| Compound Name | 4-[6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;pyrimidine-5-carbonitrile |
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| PubChem CID | 174480908 |
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| Molecular Formula | C38H25F3N4O |
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| Molecular Weight | 610.64 g/mol |
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| Exact Mass | 610.20 |
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| IUPAC Name | 4-[6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;pyrimidine-5-carbonitrile |
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| SMILES | Cc1cc2c3c(ccc2c2ccccc12)C(c1cccc(C(F)(F)F)c1)C(=O)CC3c1ccc(C#N)cc1.N#Cc1cncnc1 |
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| InChI | InChI=1S/C33H22F3NO.C5H3N3/c1-19-15-29-26(25-8-3-2-7-24(19)25)13-14-27-31(22-5-4-6-23(16-22)33(34,35)36)30(38)17-28(32(27)29)21-11-9-20(18-37)10-12-21;6-1-5-2-7-4-8-3-5/h2-16,28,31H,17H2,1H3;2-4H |
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| InChIKey | DLFXWNFGGHMUKR-UHFFFAOYSA-N |
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| XLogP | 8.78 |
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| TPSA | 90.43 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 610.64 |
| LogP ≤ 5 | 8.78 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;pyrimidine-5-carbonitrile?
The IUPAC name of 4-[6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;pyrimidine-5-carbonitrile (CID 174480908) is 4-[6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;pyrimidine-5-carbonitrile is Cc1cc2c3c(ccc2c2ccccc12)C(c1cccc(C(F)(F)F)c1)C(=O)CC3c1ccc(C#N)cc1.N#Cc1cncnc1.
What is the InChIKey of 4-[6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;pyrimidine-5-carbonitrile?
The InChIKey is DLFXWNFGGHMUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22F3NO.C5H3N3/c1-19-15-29-26(25-8-3-2-7-24(19)25)13-14-27-31(22-5-4-6-23(16-22)33(34,35)36)30(38)17-28(32(27)29)21-11-9-20(18-37)10-12-21;6-1-5-2-7-4-8-3-5/h2-16,28,31H,17H2,1H3;2-4H.
What are the key properties of 4-[6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;pyrimidine-5-carbonitrile?
4-[6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;pyrimidine-5-carbonitrile has a molecular weight of 610.64 g/mol, XLogP of 8.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;pyrimidine-5-carbonitrile is sourced from PubChem (CID 174480908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).