3,3'-Dimethylbiphenyl
PubChem CID: 11931
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| Compound Synonyms | 3,3'-DIMETHYLBIPHENYL, 612-75-9, 3,3'-Dimethyl-1,1'-biphenyl, m,m'-Bitolyl, 1,1'-Biphenyl, 3,3'-dimethyl-, 3,3'-Ditolyl, 1-methyl-3-(3-methylphenyl)benzene, 1-Methyl-3-(3'-methylphenyl)benzene, m,m'-Bitoluene, MFCD00008534, W3NQS6958W, 3,3-Dimethyldiphenyl, 3,3'-Dimethyldiphenyl, EINECS 210-319-9, NSC 60024, NSC-60024, Biphenyl, 3,3'-dimethyl-, UNII-W3NQS6958W, DTXSID90210111, NSC60024, 3,3'-Bitolyl, 3,3''-Dimethylbiphenyl, m,m'-Bitolyl (8CI), 1, 3,3'-dimethyl-, 1-methyl-3-(m-tolyl)-benzene, 3,3'-Dimethylbiphenyl, 99%, DTXCID90132602, 3,3'-dimethyl[1,1'-biphenyl], 3,3'-Dimethyl-1,1'-biphenyl #, AKOS015842041, PS-11348, SY051747, 1,1'-Biphenyl, 3,3'-dimethyl-(9CI), CS-0153225, D1430, NS00034628, 3,3 inverted exclamation mark -Dimethylbiphenyl, 210-319-9 |
|---|---|
| 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 | C1CCC(C2CCCCC2)CC1 |
| Deep Smiles | Ccccccc6)cccccc6)C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCC(C2CCCCC2)CC1 |
| Classyfire Subclass | Biphenyls and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 153.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-methyl-3-(3-methylphenyl)benzene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H14 |
| Scaffold Graph Node Bond Level | c1ccc(-c2ccccc2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GVEDOIATHPCYGS-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1428571428571428 |
| Logs | -5.36 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.09 |
| Synonyms | 3,3'-dimethylbiphenyl |
| Esol Class | Moderately soluble |
| Compound Name | 3,3'-Dimethylbiphenyl |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 182.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 182.11 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 182.26 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.234734914285714 |
| Inchi | InChI=1S/C14H14/c1-11-5-3-7-13(9-11)14-8-4-6-12(2)10-14/h3-10H,1-2H3 |
| Smiles | CC1=CC(=CC=C1)C2=CC=CC(=C2)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artemisia Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Artemisia Princeps (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all