9-phenyl-9-(2,3,4-trifluorophenyl)xanthene-2,3,6,7-tetracarboxylic acid

C29H15F3O9 — CID 68781432

IUPAC9-phenyl-9-(2,3,4-trifluorophenyl)xanthene-2,3,6,7-tetracarboxylic acid
SMILESO=C(O)c1cc2c(cc1C(=O)O)C(c1ccccc1)(c1ccc(F)c(F)c1F)c1cc(C(=O)O)c(C(=O)O)cc1O2
InChIInChI=1S/C29H15F3O9/c30-20-7-6-17(23(31)24(20)32)29(12-4-2-1-3-5-12)18-8-13(25(33)34)15(27(37)38)10-21(18)41-22-11-16(28(39)40)14(26(35)36)9-19(22)29/h1-11H,(H,33,34)(H,35,36)(H,37,38)(H,39,40)
InChIKeyPZYBWFHTODGZIY-UHFFFAOYSA-N
MW564.42 g/mol
LogP5.39
Rot. Bonds6

About 9-phenyl-9-(2,3,4-trifluorophenyl)xanthene-2,3,6,7-tetracarboxylic acid

9-phenyl-9-(2,3,4-trifluorophenyl)xanthene-2,3,6,7-tetracarboxylic acid (PubChem CID 68781432) has the molecular formula C29H15F3O9 and a molecular weight of 564.42 g/mol. Its IUPAC name is 9-phenyl-9-(2,3,4-trifluorophenyl)xanthene-2,3,6,7-tetracarboxylic acid.

Molecular Properties

Compound Name9-phenyl-9-(2,3,4-trifluorophenyl)xanthene-2,3,6,7-tetracarboxylic acid
PubChem CID68781432
Molecular FormulaC29H15F3O9
Molecular Weight564.42 g/mol
Exact Mass564.07
IUPAC Name9-phenyl-9-(2,3,4-trifluorophenyl)xanthene-2,3,6,7-tetracarboxylic acid
SMILESO=C(O)c1cc2c(cc1C(=O)O)C(c1ccccc1)(c1ccc(F)c(F)c1F)c1cc(C(=O)O)c(C(=O)O)cc1O2
InChIInChI=1S/C29H15F3O9/c30-20-7-6-17(23(31)24(20)32)29(12-4-2-1-3-5-12)18-8-13(25(33)34)15(27(37)38)10-21(18)41-22-11-16(28(39)40)14(26(35)36)9-19(22)29/h1-11H,(H,33,34)(H,35,36)(H,37,38)(H,39,40)
InChIKeyPZYBWFHTODGZIY-UHFFFAOYSA-N
XLogP5.39
TPSA158.43 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.42
LogP ≤ 55.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-phenyl-9-(2,3,4-trifluorophenyl)xanthene-2,3,6,7-tetracarboxylic acid?
The IUPAC name of 9-phenyl-9-(2,3,4-trifluorophenyl)xanthene-2,3,6,7-tetracarboxylic acid (CID 68781432) is 9-phenyl-9-(2,3,4-trifluorophenyl)xanthene-2,3,6,7-tetracarboxylic acid.
What is the SMILES notation for 9-phenyl-9-(2,3,4-trifluorophenyl)xanthene-2,3,6,7-tetracarboxylic acid?
The canonical SMILES for 9-phenyl-9-(2,3,4-trifluorophenyl)xanthene-2,3,6,7-tetracarboxylic acid is O=C(O)c1cc2c(cc1C(=O)O)C(c1ccccc1)(c1ccc(F)c(F)c1F)c1cc(C(=O)O)c(C(=O)O)cc1O2.
What is the InChIKey of 9-phenyl-9-(2,3,4-trifluorophenyl)xanthene-2,3,6,7-tetracarboxylic acid?
The InChIKey is PZYBWFHTODGZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H15F3O9/c30-20-7-6-17(23(31)24(20)32)29(12-4-2-1-3-5-12)18-8-13(25(33)34)15(27(37)38)10-21(18)41-22-11-16(28(39)40)14(26(35)36)9-19(22)29/h1-11H,(H,33,34)(H,35,36)(H,37,38)(H,39,40).
What are the key properties of 9-phenyl-9-(2,3,4-trifluorophenyl)xanthene-2,3,6,7-tetracarboxylic acid?
9-phenyl-9-(2,3,4-trifluorophenyl)xanthene-2,3,6,7-tetracarboxylic acid has a molecular weight of 564.42 g/mol, XLogP of 5.39, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-phenyl-9-(2,3,4-trifluorophenyl)xanthene-2,3,6,7-tetracarboxylic acid is sourced from PubChem (CID 68781432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).