Fluorene
PubChem CID: 6853
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| Compound Synonyms | FLUORENE, 9H-Fluorene, 86-73-7, Diphenylenemethane, o-Biphenylenemethane, 2,3-Benzindene, 2,2'-Methylenebiphenyl, o-Biphenylmethane, Methane, diphenylene-, Fluoren, CCRIS 947, MFCD00001111, HSDB 2165, NSC 6787, alpha-diphenylenemethane-9H-fluorene, EINECS 201-695-5, UNII-3Q2UY0968A, DTXSID8024105, CHEBI:28266, AI3-09074, 3Q2UY0968A, NSC-6787, DTXCID604105, EC 201-695-5, Fluorene 10 microg/mL in Cyclohexane, Fluorene 10 microg/mL in Acetonitrile, Fluorene 100 microg/mL in Acetonitrile, FLUORENE (IARC), FLUORENE [IARC], CAS-86-73-7, flourene, Fluorene, Reagent, Fluorene (Standard), Fluorene, 98%, 9H FLUORENE, FLUORENE [HSDB], bmse000524, 9H-FLUORENE [MI], Fluorene, analytical standard, CHEMBL16236, ghl.PD_Mitscher_leg0.1322, NSC6787, Fluorene, >=99.0% (HPLC), HY-W026772R, STR04556, Tox21_202140, Tox21_300572, BBL027323, STK802351, AKOS000119854, AC-5810, FF07771, HY-W026772, NCGC00164052-01, NCGC00164052-02, NCGC00164052-03, NCGC00254303-01, NCGC00259689-01, DA-60624, CS-0070796, F0017, F0061, NS00010698, EN300-18388, Fluorene Zone Refined (number of passes:70), C07715, Fluorene, Zone Refined (number of passes:70), Q417934, Fluorene, certified reference material, TraceCERT(R), Z57127470, F1313-0006, InChI=1/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H, 201-695-5, 9FL |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCCC12 |
| Np Classifier Class | Anthraquinones and anthrones |
| Deep Smiles | cccc-ccCc5c9)))cccc6 |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Fluorenes |
| Description | Fluorene, also known as diphenylenemethane or 9h-fluorene, is a member of the class of compounds known as fluorenes. Fluorenes are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene. Fluorene is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Fluorene can be found in corn, which makes fluorene a potential biomarker for the consumption of this food product. Fluorene is formally rated as an unfounded non-carcinogenic (IARC 3) potentially toxic compound. Fluorene , or 9H-fluorene, is a polycyclic aromatic hydrocarbon. It forms white crystals that exhibit a characteristic, aromatic odor similar to that of naphthalene. It is combustible. It has a violet fluorescence, hence its name. For commercial purposes it is obtained from coal tar. It is insoluble in water and soluble in many organic solvents . PAHs are carcinogens and have been associated with the increased risk of skin, respiratory tract, bladder, stomach, and kidney cancers. They may also cause reproductive effects and depress the immune system (L10) (T3DB). |
| Scaffold Graph Node Level | C1CCC2C(C1)CC1CCCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 164.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P04150, P11473, Q00496, Q16236 |
| Iupac Name | 9H-fluorene |
| Prediction Hob | 1.0 |
| Class | Fluorenes |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.2 |
| Superclass | Benzenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H10 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)Cc1ccccc1-2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NIHNNTQXNPWCJQ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0769230769230769 |
| Logs | -4.996 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.466 |
| Synonyms | 2,2'-methylene biphenyl, 2,2'-Methylenebiphenyl, 2,3-Benzindene, 9H-Fluorene, alpha-diphenylenemethane-9H-fluorene, Diphenylenemethane, ghl.PD_Mitscher_leg0.1322, Methane, diphenylene-, O-biphenylenemethane, O-biphenylmethane, Fluoren, O-Biphenylenemethane, diphenylenemethane, fluorene |
| Esol Class | Moderately soluble |
| Compound Name | Fluorene |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 166.078 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 166.078 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 166.22 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.187059523076923 |
| Inchi | InChI=1S/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H2 |
| Smiles | C1C2=CC=CC=C2C3=CC=CC=C31 |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Fluorenes |
| Np Classifier Superclass | Polycyclic aromatic polyketides |
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