About bis(2-methylpropyl) 4-(4-methylphenyl)-10-[4-(trifluoromethyl)phenyl]perylene-3,9-dicarboxylate
bis(2-methylpropyl) 4-(4-methylphenyl)-10-[4-(trifluoromethyl)phenyl]perylene-3,9-dicarboxylate (PubChem CID 89403126) has the molecular formula C44H37F3O4
and a molecular weight of 686.77 g/mol. Its IUPAC name is bis(2-methylpropyl) 4-(4-methylphenyl)-10-[4-(trifluoromethyl)phenyl]perylene-3,9-dicarboxylate.
Molecular Properties
| Compound Name | bis(2-methylpropyl) 4-(4-methylphenyl)-10-[4-(trifluoromethyl)phenyl]perylene-3,9-dicarboxylate |
|---|
| PubChem CID | 89403126 |
|---|
| Molecular Formula | C44H37F3O4 |
|---|
| Molecular Weight | 686.77 g/mol |
|---|
| Exact Mass | 686.26 |
|---|
| IUPAC Name | bis(2-methylpropyl) 4-(4-methylphenyl)-10-[4-(trifluoromethyl)phenyl]perylene-3,9-dicarboxylate |
|---|
| SMILES | Cc1ccc(-c2ccc3c4ccc(C(=O)OCC(C)C)c5c(-c6ccc(C(F)(F)F)cc6)ccc(c6ccc(C(=O)OCC(C)C)c2c63)c54)cc1 |
|---|
| InChI | InChI=1S/C44H37F3O4/c1-24(2)22-50-42(48)36-20-18-34-33-17-15-31(28-10-12-29(13-11-28)44(45,46)47)39-37(43(49)51-23-25(3)4)21-19-35(41(33)39)32-16-14-30(38(36)40(32)34)27-8-6-26(5)7-9-27/h6-21,24-25H,22-23H2,1-5H3 |
|---|
| InChIKey | SXZAFONWPBZLLX-UHFFFAOYSA-N |
|---|
| XLogP | 12.02 |
|---|
| TPSA | 52.60 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 51 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 686.77 |
| LogP ≤ 5 | 12.02 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
|---|
Analyze bis(2-methylpropyl) 4-(4-methylphenyl)-10-[4-(trifluoromethyl)phenyl]perylene-3,9-dicarboxylate 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 bis(2-methylpropyl) 4-(4-methylphenyl)-10-[4-(trifluoromethyl)phenyl]perylene-3,9-dicarboxylate?
The IUPAC name of bis(2-methylpropyl) 4-(4-methylphenyl)-10-[4-(trifluoromethyl)phenyl]perylene-3,9-dicarboxylate (CID 89403126) is bis(2-methylpropyl) 4-(4-methylphenyl)-10-[4-(trifluoromethyl)phenyl]perylene-3,9-dicarboxylate.
What is the SMILES notation for bis(2-methylpropyl) 4-(4-methylphenyl)-10-[4-(trifluoromethyl)phenyl]perylene-3,9-dicarboxylate?
The canonical SMILES for bis(2-methylpropyl) 4-(4-methylphenyl)-10-[4-(trifluoromethyl)phenyl]perylene-3,9-dicarboxylate is Cc1ccc(-c2ccc3c4ccc(C(=O)OCC(C)C)c5c(-c6ccc(C(F)(F)F)cc6)ccc(c6ccc(C(=O)OCC(C)C)c2c63)c54)cc1.
What is the InChIKey of bis(2-methylpropyl) 4-(4-methylphenyl)-10-[4-(trifluoromethyl)phenyl]perylene-3,9-dicarboxylate?
The InChIKey is SXZAFONWPBZLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H37F3O4/c1-24(2)22-50-42(48)36-20-18-34-33-17-15-31(28-10-12-29(13-11-28)44(45,46)47)39-37(43(49)51-23-25(3)4)21-19-35(41(33)39)32-16-14-30(38(36)40(32)34)27-8-6-26(5)7-9-27/h6-21,24-25H,22-23H2,1-5H3.
What are the key properties of bis(2-methylpropyl) 4-(4-methylphenyl)-10-[4-(trifluoromethyl)phenyl]perylene-3,9-dicarboxylate?
bis(2-methylpropyl) 4-(4-methylphenyl)-10-[4-(trifluoromethyl)phenyl]perylene-3,9-dicarboxylate has a molecular weight of 686.77 g/mol, XLogP of 12.02, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) 4-(4-methylphenyl)-10-[4-(trifluoromethyl)phenyl]perylene-3,9-dicarboxylate is sourced from PubChem (CID 89403126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).