3-(2-methylphenyl)-6-[2-(trifluoromethyl)phenyl]phenanthrene-9,10-dione

C28H17F3O2 — CID 58301297

IUPAC3-(2-methylphenyl)-6-[2-(trifluoromethyl)phenyl]phenanthrene-9,10-dione
SMILESCc1ccccc1-c1ccc2c(c1)-c1cc(-c3ccccc3C(F)(F)F)ccc1C(=O)C2=O
InChIInChI=1S/C28H17F3O2/c1-16-6-2-3-7-19(16)17-10-12-21-23(14-17)24-15-18(11-13-22(24)27(33)26(21)32)20-8-4-5-9-25(20)28(29,30)31/h2-15H,1H3
InChIKeyQNDYFRNDOQKNOB-UHFFFAOYSA-N
MW442.44 g/mol
LogP7.39
Rot. Bonds2

About 3-(2-methylphenyl)-6-[2-(trifluoromethyl)phenyl]phenanthrene-9,10-dione

3-(2-methylphenyl)-6-[2-(trifluoromethyl)phenyl]phenanthrene-9,10-dione (PubChem CID 58301297) has the molecular formula C28H17F3O2 and a molecular weight of 442.44 g/mol. Its IUPAC name is 3-(2-methylphenyl)-6-[2-(trifluoromethyl)phenyl]phenanthrene-9,10-dione.

Molecular Properties

Compound Name3-(2-methylphenyl)-6-[2-(trifluoromethyl)phenyl]phenanthrene-9,10-dione
PubChem CID58301297
Molecular FormulaC28H17F3O2
Molecular Weight442.44 g/mol
Exact Mass442.12
IUPAC Name3-(2-methylphenyl)-6-[2-(trifluoromethyl)phenyl]phenanthrene-9,10-dione
SMILESCc1ccccc1-c1ccc2c(c1)-c1cc(-c3ccccc3C(F)(F)F)ccc1C(=O)C2=O
InChIInChI=1S/C28H17F3O2/c1-16-6-2-3-7-19(16)17-10-12-21-23(14-17)24-15-18(11-13-22(24)27(33)26(21)32)20-8-4-5-9-25(20)28(29,30)31/h2-15H,1H3
InChIKeyQNDYFRNDOQKNOB-UHFFFAOYSA-N
XLogP7.39
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.44
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-6-[2-(trifluoromethyl)phenyl]phenanthrene-9,10-dione?
The IUPAC name of 3-(2-methylphenyl)-6-[2-(trifluoromethyl)phenyl]phenanthrene-9,10-dione (CID 58301297) is 3-(2-methylphenyl)-6-[2-(trifluoromethyl)phenyl]phenanthrene-9,10-dione.
What is the SMILES notation for 3-(2-methylphenyl)-6-[2-(trifluoromethyl)phenyl]phenanthrene-9,10-dione?
The canonical SMILES for 3-(2-methylphenyl)-6-[2-(trifluoromethyl)phenyl]phenanthrene-9,10-dione is Cc1ccccc1-c1ccc2c(c1)-c1cc(-c3ccccc3C(F)(F)F)ccc1C(=O)C2=O.
What is the InChIKey of 3-(2-methylphenyl)-6-[2-(trifluoromethyl)phenyl]phenanthrene-9,10-dione?
The InChIKey is QNDYFRNDOQKNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17F3O2/c1-16-6-2-3-7-19(16)17-10-12-21-23(14-17)24-15-18(11-13-22(24)27(33)26(21)32)20-8-4-5-9-25(20)28(29,30)31/h2-15H,1H3.
What are the key properties of 3-(2-methylphenyl)-6-[2-(trifluoromethyl)phenyl]phenanthrene-9,10-dione?
3-(2-methylphenyl)-6-[2-(trifluoromethyl)phenyl]phenanthrene-9,10-dione has a molecular weight of 442.44 g/mol, XLogP of 7.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-6-[2-(trifluoromethyl)phenyl]phenanthrene-9,10-dione is sourced from PubChem (CID 58301297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).