1,1-dimethyl-7-(propan-2-yl)-1,2,3,4-tetrahydrophenanthrene

• ChemBase ID: 129477
• Molecular Formular: C19H24
• Molecular Mass: 252.39386
• Monoisotopic Mass: 252.18780077
• SMILES: CC1(CCCc2c1ccc1c2ccc(C(C)C)c1)C
• Canonical SMILES: CC(c1ccc2c(c1)ccc1c2CCCC1(C)C)C
• InChI: InChI=1S/C19H24/c1-13(2)14-7-9-16-15(12-14)8-10-18-17(16)6-5-11-19(18,3)4/h7-10,12-13H,5-6,11H2,1-4H3
• InChIKey: XZDCNNOTTUOTGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dimethyl-7-(propan-2-yl)-1,2,3,4-tetrahydrophenanthrene
• IUPAC Traditional name: simonellite
• Synonyms: Simonellite

Database IDs

• CAS Number: 27530-79-6
• PubChem SID: 162223770
• PubChem CID: 176455
• Wikipedia Title: Simonellite

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.247052
• LogD (pH = 7.4): 6.247052
• Log P: 6.247052
• Molar Refractivity: 83.2049 cm^3
• Polarizability: 33.642742 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false