6-fluoro-3-(3-fluorophenyl)-1-tritylindazole-5-carboxylic acid

C33H22F2N2O2 — CID 22260854

IUPAC6-fluoro-3-(3-fluorophenyl)-1-tritylindazole-5-carboxylic acid
SMILESO=C(O)c1cc2c(-c3cccc(F)c3)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1F
InChIInChI=1S/C33H22F2N2O2/c34-26-18-10-11-22(19-26)31-28-20-27(32(38)39)29(35)21-30(28)37(36-31)33(23-12-4-1-5-13-23,24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-21H,(H,38,39)
InChIKeyFBAHOMAOOPMBBK-UHFFFAOYSA-N
MW516.55 g/mol
LogP7.52
Rot. Bonds6

About 6-fluoro-3-(3-fluorophenyl)-1-tritylindazole-5-carboxylic acid

6-fluoro-3-(3-fluorophenyl)-1-tritylindazole-5-carboxylic acid (PubChem CID 22260854) has the molecular formula C33H22F2N2O2 and a molecular weight of 516.55 g/mol. Its IUPAC name is 6-fluoro-3-(3-fluorophenyl)-1-tritylindazole-5-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-3-(3-fluorophenyl)-1-tritylindazole-5-carboxylic acid
PubChem CID22260854
Molecular FormulaC33H22F2N2O2
Molecular Weight516.55 g/mol
Exact Mass516.16
IUPAC Name6-fluoro-3-(3-fluorophenyl)-1-tritylindazole-5-carboxylic acid
SMILESO=C(O)c1cc2c(-c3cccc(F)c3)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1F
InChIInChI=1S/C33H22F2N2O2/c34-26-18-10-11-22(19-26)31-28-20-27(32(38)39)29(35)21-30(28)37(36-31)33(23-12-4-1-5-13-23,24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-21H,(H,38,39)
InChIKeyFBAHOMAOOPMBBK-UHFFFAOYSA-N
XLogP7.52
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.55
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 6-fluoro-3-(3-fluorophenyl)-1-tritylindazole-5-carboxylic acid?
The IUPAC name of 6-fluoro-3-(3-fluorophenyl)-1-tritylindazole-5-carboxylic acid (CID 22260854) is 6-fluoro-3-(3-fluorophenyl)-1-tritylindazole-5-carboxylic acid.
What is the SMILES notation for 6-fluoro-3-(3-fluorophenyl)-1-tritylindazole-5-carboxylic acid?
The canonical SMILES for 6-fluoro-3-(3-fluorophenyl)-1-tritylindazole-5-carboxylic acid is O=C(O)c1cc2c(-c3cccc(F)c3)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1F.
What is the InChIKey of 6-fluoro-3-(3-fluorophenyl)-1-tritylindazole-5-carboxylic acid?
The InChIKey is FBAHOMAOOPMBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22F2N2O2/c34-26-18-10-11-22(19-26)31-28-20-27(32(38)39)29(35)21-30(28)37(36-31)33(23-12-4-1-5-13-23,24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-21H,(H,38,39).
What are the key properties of 6-fluoro-3-(3-fluorophenyl)-1-tritylindazole-5-carboxylic acid?
6-fluoro-3-(3-fluorophenyl)-1-tritylindazole-5-carboxylic acid has a molecular weight of 516.55 g/mol, XLogP of 7.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-(3-fluorophenyl)-1-tritylindazole-5-carboxylic acid is sourced from PubChem (CID 22260854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).