2-fluoro-4-[6-(1-tritylpyrazol-4-yl)benzimidazol-1-yl]benzoic acid

C36H25FN4O2 — CID 22031463

IUPAC2-fluoro-4-[6-(1-tritylpyrazol-4-yl)benzimidazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cnc3ccc(-c4cnn(C(c5ccccc5)(c5ccccc5)c5ccccc5)c4)cc32)cc1F
InChIInChI=1S/C36H25FN4O2/c37-32-21-30(17-18-31(32)35(42)43)40-24-38-33-19-16-25(20-34(33)40)26-22-39-41(23-26)36(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29/h1-24H,(H,42,43)
InChIKeyUZMAHVXBHQCTBS-UHFFFAOYSA-N
MW564.62 g/mol
LogP7.57
Rot. Bonds7

About 2-fluoro-4-[6-(1-tritylpyrazol-4-yl)benzimidazol-1-yl]benzoic acid

2-fluoro-4-[6-(1-tritylpyrazol-4-yl)benzimidazol-1-yl]benzoic acid (PubChem CID 22031463) has the molecular formula C36H25FN4O2 and a molecular weight of 564.62 g/mol. Its IUPAC name is 2-fluoro-4-[6-(1-tritylpyrazol-4-yl)benzimidazol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[6-(1-tritylpyrazol-4-yl)benzimidazol-1-yl]benzoic acid
PubChem CID22031463
Molecular FormulaC36H25FN4O2
Molecular Weight564.62 g/mol
Exact Mass564.20
IUPAC Name2-fluoro-4-[6-(1-tritylpyrazol-4-yl)benzimidazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cnc3ccc(-c4cnn(C(c5ccccc5)(c5ccccc5)c5ccccc5)c4)cc32)cc1F
InChIInChI=1S/C36H25FN4O2/c37-32-21-30(17-18-31(32)35(42)43)40-24-38-33-19-16-25(20-34(33)40)26-22-39-41(23-26)36(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29/h1-24H,(H,42,43)
InChIKeyUZMAHVXBHQCTBS-UHFFFAOYSA-N
XLogP7.57
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.62
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[6-(1-tritylpyrazol-4-yl)benzimidazol-1-yl]benzoic acid?
The IUPAC name of 2-fluoro-4-[6-(1-tritylpyrazol-4-yl)benzimidazol-1-yl]benzoic acid (CID 22031463) is 2-fluoro-4-[6-(1-tritylpyrazol-4-yl)benzimidazol-1-yl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[6-(1-tritylpyrazol-4-yl)benzimidazol-1-yl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[6-(1-tritylpyrazol-4-yl)benzimidazol-1-yl]benzoic acid is O=C(O)c1ccc(-n2cnc3ccc(-c4cnn(C(c5ccccc5)(c5ccccc5)c5ccccc5)c4)cc32)cc1F.
What is the InChIKey of 2-fluoro-4-[6-(1-tritylpyrazol-4-yl)benzimidazol-1-yl]benzoic acid?
The InChIKey is UZMAHVXBHQCTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25FN4O2/c37-32-21-30(17-18-31(32)35(42)43)40-24-38-33-19-16-25(20-34(33)40)26-22-39-41(23-26)36(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29/h1-24H,(H,42,43).
What are the key properties of 2-fluoro-4-[6-(1-tritylpyrazol-4-yl)benzimidazol-1-yl]benzoic acid?
2-fluoro-4-[6-(1-tritylpyrazol-4-yl)benzimidazol-1-yl]benzoic acid has a molecular weight of 564.62 g/mol, XLogP of 7.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[6-(1-tritylpyrazol-4-yl)benzimidazol-1-yl]benzoic acid is sourced from PubChem (CID 22031463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).