About 9,10-dimethylanthracene;1-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]benzene;1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene
9,10-dimethylanthracene;1-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]benzene;1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene (PubChem CID 159662189) has the molecular formula C48H44
and a molecular weight of 620.88 g/mol. Its IUPAC name is 9,10-dimethylanthracene;1-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]benzene;1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene.
Molecular Properties
| Compound Name | 9,10-dimethylanthracene;1-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]benzene;1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene |
|---|
| PubChem CID | 159662189 |
|---|
| Molecular Formula | C48H44 |
|---|
| Molecular Weight | 620.88 g/mol |
|---|
| Exact Mass | 620.34 |
|---|
| IUPAC Name | 9,10-dimethylanthracene;1-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]benzene;1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene |
|---|
| SMILES | Cc1c2ccccc2c(C)c2ccccc12.Cc1ccc(/C=C/c2ccc(C)cc2)cc1.Cc1ccc(C#Cc2ccc(C)cc2)cc1 |
|---|
| InChI | InChI=1S/C16H14.C16H16.C16H14/c1-11-13-7-3-5-9-15(13)12(2)16-10-6-4-8-14(11)16;2*1-13-3-7-15(8-4-13)11-12-16-9-5-14(2)6-10-16/h3-10H,1-2H3;3-12H,1-2H3;3-10H,1-2H3/b;12-11+; |
|---|
| InChIKey | MSYKDTLUBZTBMR-ITTKMUPFSA-N |
|---|
| XLogP | 12.79 |
|---|
| TPSA | 0.00 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | |
|---|
| Rotatable Bonds | 2 |
|---|
| Heavy Atoms | 48 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 620.88 |
| LogP ≤ 5 | 12.79 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Analyze 9,10-dimethylanthracene;1-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]benzene;1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 9,10-dimethylanthracene;1-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]benzene;1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene?
The IUPAC name of 9,10-dimethylanthracene;1-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]benzene;1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene (CID 159662189) is 9,10-dimethylanthracene;1-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]benzene;1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene.
What is the SMILES notation for 9,10-dimethylanthracene;1-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]benzene;1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene?
The canonical SMILES for 9,10-dimethylanthracene;1-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]benzene;1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene is Cc1c2ccccc2c(C)c2ccccc12.Cc1ccc(/C=C/c2ccc(C)cc2)cc1.Cc1ccc(C#Cc2ccc(C)cc2)cc1.
What is the InChIKey of 9,10-dimethylanthracene;1-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]benzene;1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene?
The InChIKey is MSYKDTLUBZTBMR-ITTKMUPFSA-N. The full InChI is InChI=1S/C16H14.C16H16.C16H14/c1-11-13-7-3-5-9-15(13)12(2)16-10-6-4-8-14(11)16;2*1-13-3-7-15(8-4-13)11-12-16-9-5-14(2)6-10-16/h3-10H,1-2H3;3-12H,1-2H3;3-10H,1-2H3/b;12-11+;.
What are the key properties of 9,10-dimethylanthracene;1-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]benzene;1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene?
9,10-dimethylanthracene;1-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]benzene;1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene has a molecular weight of 620.88 g/mol, XLogP of 12.79, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dimethylanthracene;1-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]benzene;1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene is sourced from PubChem (CID 159662189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).