About 9-O-(2-methylpropyl) 3-O-propan-2-yl 4-(4-methylphenyl)-10-[4-(trifluoromethyl)phenyl]perylene-3,9-dicarboxylate
9-O-(2-methylpropyl) 3-O-propan-2-yl 4-(4-methylphenyl)-10-[4-(trifluoromethyl)phenyl]perylene-3,9-dicarboxylate (PubChem CID 89492560) has the molecular formula C43H35F3O4
and a molecular weight of 672.74 g/mol. Its IUPAC name is 9-O-(2-methylpropyl) 3-O-propan-2-yl 4-(4-methylphenyl)-10-[4-(trifluoromethyl)phenyl]perylene-3,9-dicarboxylate.
Molecular Properties
| Compound Name | 9-O-(2-methylpropyl) 3-O-propan-2-yl 4-(4-methylphenyl)-10-[4-(trifluoromethyl)phenyl]perylene-3,9-dicarboxylate |
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| PubChem CID | 89492560 |
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| Molecular Formula | C43H35F3O4 |
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| Molecular Weight | 672.74 g/mol |
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| Exact Mass | 672.25 |
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| IUPAC Name | 9-O-(2-methylpropyl) 3-O-propan-2-yl 4-(4-methylphenyl)-10-[4-(trifluoromethyl)phenyl]perylene-3,9-dicarboxylate |
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| SMILES | Cc1ccc(-c2ccc3c4ccc(C(=O)OCC(C)C)c5c(-c6ccc(C(F)(F)F)cc6)ccc(c6ccc(C(=O)OC(C)C)c2c63)c54)cc1 |
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| InChI | InChI=1S/C43H35F3O4/c1-23(2)22-49-41(47)35-20-18-33-32-16-14-29(26-8-6-25(5)7-9-26)38-36(42(48)50-24(3)4)21-19-34(40(32)38)31-17-15-30(37(35)39(31)33)27-10-12-28(13-11-27)43(44,45)46/h6-21,23-24H,22H2,1-5H3 |
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| InChIKey | SUHMSCCCURLYSJ-UHFFFAOYSA-N |
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| XLogP | 11.78 |
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| TPSA | 52.60 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 672.74 |
| LogP ≤ 5 | 11.78 |
| 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'} |
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Frequently Asked Questions
What is the IUPAC name of 9-O-(2-methylpropyl) 3-O-propan-2-yl 4-(4-methylphenyl)-10-[4-(trifluoromethyl)phenyl]perylene-3,9-dicarboxylate?
The IUPAC name of 9-O-(2-methylpropyl) 3-O-propan-2-yl 4-(4-methylphenyl)-10-[4-(trifluoromethyl)phenyl]perylene-3,9-dicarboxylate (CID 89492560) is 9-O-(2-methylpropyl) 3-O-propan-2-yl 4-(4-methylphenyl)-10-[4-(trifluoromethyl)phenyl]perylene-3,9-dicarboxylate.
What is the SMILES notation for 9-O-(2-methylpropyl) 3-O-propan-2-yl 4-(4-methylphenyl)-10-[4-(trifluoromethyl)phenyl]perylene-3,9-dicarboxylate?
The canonical SMILES for 9-O-(2-methylpropyl) 3-O-propan-2-yl 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)OC(C)C)c2c63)c54)cc1.
What is the InChIKey of 9-O-(2-methylpropyl) 3-O-propan-2-yl 4-(4-methylphenyl)-10-[4-(trifluoromethyl)phenyl]perylene-3,9-dicarboxylate?
The InChIKey is SUHMSCCCURLYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H35F3O4/c1-23(2)22-49-41(47)35-20-18-33-32-16-14-29(26-8-6-25(5)7-9-26)38-36(42(48)50-24(3)4)21-19-34(40(32)38)31-17-15-30(37(35)39(31)33)27-10-12-28(13-11-27)43(44,45)46/h6-21,23-24H,22H2,1-5H3.
What are the key properties of 9-O-(2-methylpropyl) 3-O-propan-2-yl 4-(4-methylphenyl)-10-[4-(trifluoromethyl)phenyl]perylene-3,9-dicarboxylate?
9-O-(2-methylpropyl) 3-O-propan-2-yl 4-(4-methylphenyl)-10-[4-(trifluoromethyl)phenyl]perylene-3,9-dicarboxylate has a molecular weight of 672.74 g/mol, XLogP of 11.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-O-(2-methylpropyl) 3-O-propan-2-yl 4-(4-methylphenyl)-10-[4-(trifluoromethyl)phenyl]perylene-3,9-dicarboxylate is sourced from PubChem (CID 89492560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).