About 1-[4-[(E)-2-[7-(2,2-dimethylquinolin-1-yl)-9-methyl-9H-fluoren-2-yl]ethenyl]phenyl]-2,2-dimethylquinoline
1-[4-[(E)-2-[7-(2,2-dimethylquinolin-1-yl)-9-methyl-9H-fluoren-2-yl]ethenyl]phenyl]-2,2-dimethylquinoline (PubChem CID 143984099) has the molecular formula C44H40N2
and a molecular weight of 596.82 g/mol. Its IUPAC name is 1-[4-[(E)-2-[7-(2,2-dimethylquinolin-1-yl)-9-methyl-9H-fluoren-2-yl]ethenyl]phenyl]-2,2-dimethylquinoline.
Molecular Properties
| Compound Name | 1-[4-[(E)-2-[7-(2,2-dimethylquinolin-1-yl)-9-methyl-9H-fluoren-2-yl]ethenyl]phenyl]-2,2-dimethylquinoline |
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| PubChem CID | 143984099 |
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| Molecular Formula | C44H40N2 |
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| Molecular Weight | 596.82 g/mol |
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| Exact Mass | 596.32 |
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| IUPAC Name | 1-[4-[(E)-2-[7-(2,2-dimethylquinolin-1-yl)-9-methyl-9H-fluoren-2-yl]ethenyl]phenyl]-2,2-dimethylquinoline |
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| SMILES | CC1c2cc(/C=C/c3ccc(N4c5ccccc5C=CC4(C)C)cc3)ccc2-c2ccc(N3c4ccccc4C=CC3(C)C)cc21 |
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| InChI | InChI=1S/C44H40N2/c1-30-39-28-32(15-14-31-16-19-35(20-17-31)45-41-12-8-6-10-33(41)24-26-43(45,2)3)18-22-37(39)38-23-21-36(29-40(30)38)46-42-13-9-7-11-34(42)25-27-44(46,4)5/h6-30H,1-5H3/b15-14+ |
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| InChIKey | VZXQUHSRMASIAG-CCEZHUSRSA-N |
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| XLogP | 11.88 |
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| TPSA | 6.48 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 4 |
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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 | 596.82 |
| LogP ≤ 5 | 11.88 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[(E)-2-[7-(2,2-dimethylquinolin-1-yl)-9-methyl-9H-fluoren-2-yl]ethenyl]phenyl]-2,2-dimethylquinoline?
The IUPAC name of 1-[4-[(E)-2-[7-(2,2-dimethylquinolin-1-yl)-9-methyl-9H-fluoren-2-yl]ethenyl]phenyl]-2,2-dimethylquinoline (CID 143984099) is 1-[4-[(E)-2-[7-(2,2-dimethylquinolin-1-yl)-9-methyl-9H-fluoren-2-yl]ethenyl]phenyl]-2,2-dimethylquinoline.
What is the SMILES notation for 1-[4-[(E)-2-[7-(2,2-dimethylquinolin-1-yl)-9-methyl-9H-fluoren-2-yl]ethenyl]phenyl]-2,2-dimethylquinoline?
The canonical SMILES for 1-[4-[(E)-2-[7-(2,2-dimethylquinolin-1-yl)-9-methyl-9H-fluoren-2-yl]ethenyl]phenyl]-2,2-dimethylquinoline is CC1c2cc(/C=C/c3ccc(N4c5ccccc5C=CC4(C)C)cc3)ccc2-c2ccc(N3c4ccccc4C=CC3(C)C)cc21.
What is the InChIKey of 1-[4-[(E)-2-[7-(2,2-dimethylquinolin-1-yl)-9-methyl-9H-fluoren-2-yl]ethenyl]phenyl]-2,2-dimethylquinoline?
The InChIKey is VZXQUHSRMASIAG-CCEZHUSRSA-N. The full InChI is InChI=1S/C44H40N2/c1-30-39-28-32(15-14-31-16-19-35(20-17-31)45-41-12-8-6-10-33(41)24-26-43(45,2)3)18-22-37(39)38-23-21-36(29-40(30)38)46-42-13-9-7-11-34(42)25-27-44(46,4)5/h6-30H,1-5H3/b15-14+.
What are the key properties of 1-[4-[(E)-2-[7-(2,2-dimethylquinolin-1-yl)-9-methyl-9H-fluoren-2-yl]ethenyl]phenyl]-2,2-dimethylquinoline?
1-[4-[(E)-2-[7-(2,2-dimethylquinolin-1-yl)-9-methyl-9H-fluoren-2-yl]ethenyl]phenyl]-2,2-dimethylquinoline has a molecular weight of 596.82 g/mol, XLogP of 11.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-2-[7-(2,2-dimethylquinolin-1-yl)-9-methyl-9H-fluoren-2-yl]ethenyl]phenyl]-2,2-dimethylquinoline is sourced from PubChem (CID 143984099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).