[1,1'-Bianthracene]-9,9',10,10'-tetrone
PubChem CID: 6737485
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| Compound Synonyms | 914-20-5, [1,1'-Bianthracene]-9,9',10,10'-tetrone, [1,1'-Bianthracene]-9,9',10,10'-tetraone, 1-(9,10-dioxoanthracen-1-yl)anthracene-9,10-dione, ChemDiv1_000649, bianthraquinone, SCHEMBL5010110, HMS588N11, DTXSID70425160 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 68.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2C(C)C2C1CCCC2C1CCCC2C(C)C3CCCCC3C(C)C21 |
| Np Classifier Class | Anthraquinones and anthrones |
| Deep Smiles | O=Ccccccc6C=O)cc%10cccc6)))))))))))cccccc6C=O)cccccc6C%10=O |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Anthracenes |
| Scaffold Graph Node Level | OC1C2CCCCC2C(O)C2C1CCCC2C1CCCC2C(O)C3CCCCC3C(O)C21 |
| Classyfire Subclass | Anthraquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 761.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(9,10-dioxoanthracen-1-yl)anthracene-9,10-dione |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 5.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H14O4 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C(=O)c2c1cccc2-c1cccc2c1C(=O)c1ccccc1C2=O |
| Inchi Key | SZKSKYDUWNZBPR-UHFFFAOYSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | bianthraquinone |
| Esol Class | Poorly soluble |
| Functional Groups | cC(c)=O |
| Compound Name | [1,1'-Bianthracene]-9,9',10,10'-tetrone |
| Exact Mass | 414.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 414.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C28H14O4/c29-25-17-7-1-3-9-19(17)27(31)23-15(11-5-13-21(23)25)16-12-6-14-22-24(16)28(32)20-10-4-2-8-18(20)26(22)30/h1-14H |
| Smiles | C1=CC=C2C(=C1)C(=O)C3=CC=CC(=C3C2=O)C4=C5C(=CC=C4)C(=O)C6=CC=CC=C6C5=O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Polycyclic aromatic polyketides |
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