9-(4-phenylphenyl)-2,7-phenanthroline;2,2,2-trifluoroacetic acid

C26H17F3N2O2 — CID 117073620

IUPAC9-(4-phenylphenyl)-2,7-phenanthroline;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(-c2ccc(-c3cnc4ccc5ccncc5c4c3)cc2)cc1
InChIInChI=1S/C24H16N2.C2HF3O2/c1-2-4-17(5-3-1)18-6-8-19(9-7-18)21-14-22-23-16-25-13-12-20(23)10-11-24(22)26-15-21;3-2(4,5)1(6)7/h1-16H;(H,6,7)
InChIKeyQCZNVQDEZVPJPL-UHFFFAOYSA-N
MW446.43 g/mol
LogP6.75
Rot. Bonds2

About 9-(4-phenylphenyl)-2,7-phenanthroline;2,2,2-trifluoroacetic acid

9-(4-phenylphenyl)-2,7-phenanthroline;2,2,2-trifluoroacetic acid (PubChem CID 117073620) has the molecular formula C26H17F3N2O2 and a molecular weight of 446.43 g/mol. Its IUPAC name is 9-(4-phenylphenyl)-2,7-phenanthroline;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-(4-phenylphenyl)-2,7-phenanthroline;2,2,2-trifluoroacetic acid
PubChem CID117073620
Molecular FormulaC26H17F3N2O2
Molecular Weight446.43 g/mol
Exact Mass446.12
IUPAC Name9-(4-phenylphenyl)-2,7-phenanthroline;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(-c2ccc(-c3cnc4ccc5ccncc5c4c3)cc2)cc1
InChIInChI=1S/C24H16N2.C2HF3O2/c1-2-4-17(5-3-1)18-6-8-19(9-7-18)21-14-22-23-16-25-13-12-20(23)10-11-24(22)26-15-21;3-2(4,5)1(6)7/h1-16H;(H,6,7)
InChIKeyQCZNVQDEZVPJPL-UHFFFAOYSA-N
XLogP6.75
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.43
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 9-(4-phenylphenyl)-2,7-phenanthroline;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-(4-phenylphenyl)-2,7-phenanthroline;2,2,2-trifluoroacetic acid (CID 117073620) is 9-(4-phenylphenyl)-2,7-phenanthroline;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-(4-phenylphenyl)-2,7-phenanthroline;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-(4-phenylphenyl)-2,7-phenanthroline;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc(-c2ccc(-c3cnc4ccc5ccncc5c4c3)cc2)cc1.
What is the InChIKey of 9-(4-phenylphenyl)-2,7-phenanthroline;2,2,2-trifluoroacetic acid?
The InChIKey is QCZNVQDEZVPJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2.C2HF3O2/c1-2-4-17(5-3-1)18-6-8-19(9-7-18)21-14-22-23-16-25-13-12-20(23)10-11-24(22)26-15-21;3-2(4,5)1(6)7/h1-16H;(H,6,7).
What are the key properties of 9-(4-phenylphenyl)-2,7-phenanthroline;2,2,2-trifluoroacetic acid?
9-(4-phenylphenyl)-2,7-phenanthroline;2,2,2-trifluoroacetic acid has a molecular weight of 446.43 g/mol, XLogP of 6.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-phenylphenyl)-2,7-phenanthroline;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117073620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).