2,9-bis[3,5-bis(trifluoromethyl)phenyl]-1,10-phenanthroline

C28H12F12N2 — CID 23400643

IUPAC2,9-bis[3,5-bis(trifluoromethyl)phenyl]-1,10-phenanthroline
SMILESFC(F)(F)c1cc(-c2ccc3ccc4ccc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)nc4c3n2)cc(C(F)(F)F)c1
InChIInChI=1S/C28H12F12N2/c29-25(30,31)17-7-15(8-18(11-17)26(32,33)34)21-5-3-13-1-2-14-4-6-22(42-24(14)23(13)41-21)16-9-19(27(35,36)37)12-20(10-16)28(38,39)40/h1-12H
InChIKeyATHWJIGYUCDGQW-UHFFFAOYSA-N
MW604.39 g/mol
LogP10.19
Rot. Bonds2

About 2,9-bis[3,5-bis(trifluoromethyl)phenyl]-1,10-phenanthroline

2,9-bis[3,5-bis(trifluoromethyl)phenyl]-1,10-phenanthroline (PubChem CID 23400643) has the molecular formula C28H12F12N2 and a molecular weight of 604.39 g/mol. Its IUPAC name is 2,9-bis[3,5-bis(trifluoromethyl)phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name2,9-bis[3,5-bis(trifluoromethyl)phenyl]-1,10-phenanthroline
PubChem CID23400643
Molecular FormulaC28H12F12N2
Molecular Weight604.39 g/mol
Exact Mass604.08
IUPAC Name2,9-bis[3,5-bis(trifluoromethyl)phenyl]-1,10-phenanthroline
SMILESFC(F)(F)c1cc(-c2ccc3ccc4ccc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)nc4c3n2)cc(C(F)(F)F)c1
InChIInChI=1S/C28H12F12N2/c29-25(30,31)17-7-15(8-18(11-17)26(32,33)34)21-5-3-13-1-2-14-4-6-22(42-24(14)23(13)41-21)16-9-19(27(35,36)37)12-20(10-16)28(38,39)40/h1-12H
InChIKeyATHWJIGYUCDGQW-UHFFFAOYSA-N
XLogP10.19
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.39
LogP ≤ 510.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,9-bis[3,5-bis(trifluoromethyl)phenyl]-1,10-phenanthroline?
The IUPAC name of 2,9-bis[3,5-bis(trifluoromethyl)phenyl]-1,10-phenanthroline (CID 23400643) is 2,9-bis[3,5-bis(trifluoromethyl)phenyl]-1,10-phenanthroline.
What is the SMILES notation for 2,9-bis[3,5-bis(trifluoromethyl)phenyl]-1,10-phenanthroline?
The canonical SMILES for 2,9-bis[3,5-bis(trifluoromethyl)phenyl]-1,10-phenanthroline is FC(F)(F)c1cc(-c2ccc3ccc4ccc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)nc4c3n2)cc(C(F)(F)F)c1.
What is the InChIKey of 2,9-bis[3,5-bis(trifluoromethyl)phenyl]-1,10-phenanthroline?
The InChIKey is ATHWJIGYUCDGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H12F12N2/c29-25(30,31)17-7-15(8-18(11-17)26(32,33)34)21-5-3-13-1-2-14-4-6-22(42-24(14)23(13)41-21)16-9-19(27(35,36)37)12-20(10-16)28(38,39)40/h1-12H.
What are the key properties of 2,9-bis[3,5-bis(trifluoromethyl)phenyl]-1,10-phenanthroline?
2,9-bis[3,5-bis(trifluoromethyl)phenyl]-1,10-phenanthroline has a molecular weight of 604.39 g/mol, XLogP of 10.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-bis[3,5-bis(trifluoromethyl)phenyl]-1,10-phenanthroline is sourced from PubChem (CID 23400643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).