6-fluoro-3-[2-(3-fluorophenyl)ethenyl]-1-tritylindazole-5-carboxylic acid

C35H24F2N2O2 — CID 68930317

IUPAC6-fluoro-3-[2-(3-fluorophenyl)ethenyl]-1-tritylindazole-5-carboxylic acid
SMILESO=C(O)c1cc2c(C=Cc3cccc(F)c3)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1F
InChIInChI=1S/C35H24F2N2O2/c36-28-18-10-11-24(21-28)19-20-32-30-22-29(34(40)41)31(37)23-33(30)39(38-32)35(25-12-4-1-5-13-25,26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-23H,(H,40,41)
InChIKeyVALHYRHTKHLLJA-UHFFFAOYSA-N
MW542.59 g/mol
LogP8.02
Rot. Bonds7

About 6-fluoro-3-[2-(3-fluorophenyl)ethenyl]-1-tritylindazole-5-carboxylic acid

6-fluoro-3-[2-(3-fluorophenyl)ethenyl]-1-tritylindazole-5-carboxylic acid (PubChem CID 68930317) has the molecular formula C35H24F2N2O2 and a molecular weight of 542.59 g/mol. Its IUPAC name is 6-fluoro-3-[2-(3-fluorophenyl)ethenyl]-1-tritylindazole-5-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-3-[2-(3-fluorophenyl)ethenyl]-1-tritylindazole-5-carboxylic acid
PubChem CID68930317
Molecular FormulaC35H24F2N2O2
Molecular Weight542.59 g/mol
Exact Mass542.18
IUPAC Name6-fluoro-3-[2-(3-fluorophenyl)ethenyl]-1-tritylindazole-5-carboxylic acid
SMILESO=C(O)c1cc2c(C=Cc3cccc(F)c3)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1F
InChIInChI=1S/C35H24F2N2O2/c36-28-18-10-11-24(21-28)19-20-32-30-22-29(34(40)41)31(37)23-33(30)39(38-32)35(25-12-4-1-5-13-25,26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-23H,(H,40,41)
InChIKeyVALHYRHTKHLLJA-UHFFFAOYSA-N
XLogP8.02
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.59
LogP ≤ 58.02
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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Related Compounds

3-ethenyl-6-fluoro-1-tritylindazole-5-carboxylic acid
CID 23070204
methyl 6-fluoro-3-[(E)-2-pyridin-3-ylethenyl]-1-tritylindazole-5-carboxylate
CID 68930192
ethyl 3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1-tritylindazole-5-carboxylate
CID 68930028
6-fluoro-5-nitro-3-(2-pyridin-3-ylethenyl)-1-tritylindazole
CID 68932934
6-fluoro-5-nitro-3-[(E)-2-pyridin-3-ylethenyl]-1-tritylindazole
CID 68932932
6-fluoro-3-[2-(2-fluorophenyl)ethenyl]-1-tritylindazol-5-amine
CID 68927534
6-fluoro-3-(2-thiophen-2-ylethenyl)-1-tritylindazol-5-amine
CID 68929925
7-fluoro-3-(3-fluorophenyl)-1-tritylindazole-5-carboxylic acid
CID 22260752
4-[(E)-2-(3-fluorophenyl)ethenyl]benzoic acid
CID 170326010
6-[(E)-2-(3-fluorophenyl)ethenyl]phenanthridine
CID 10870278
3-[(E)-2-(3-fluorophenyl)ethenyl]-5-isocyano-1-methylpyrazolo[3,4-c]pyridine
CID 59797153
3-(3-fluorophenyl)-1-tritylpyrazolo[4,3-c]pyridine
CID 68926980

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[2-(3-fluorophenyl)ethenyl]-1-tritylindazole-5-carboxylic acid?
The IUPAC name of 6-fluoro-3-[2-(3-fluorophenyl)ethenyl]-1-tritylindazole-5-carboxylic acid (CID 68930317) is 6-fluoro-3-[2-(3-fluorophenyl)ethenyl]-1-tritylindazole-5-carboxylic acid.
What is the SMILES notation for 6-fluoro-3-[2-(3-fluorophenyl)ethenyl]-1-tritylindazole-5-carboxylic acid?
The canonical SMILES for 6-fluoro-3-[2-(3-fluorophenyl)ethenyl]-1-tritylindazole-5-carboxylic acid is O=C(O)c1cc2c(C=Cc3cccc(F)c3)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1F.
What is the InChIKey of 6-fluoro-3-[2-(3-fluorophenyl)ethenyl]-1-tritylindazole-5-carboxylic acid?
The InChIKey is VALHYRHTKHLLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24F2N2O2/c36-28-18-10-11-24(21-28)19-20-32-30-22-29(34(40)41)31(37)23-33(30)39(38-32)35(25-12-4-1-5-13-25,26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-23H,(H,40,41).
What are the key properties of 6-fluoro-3-[2-(3-fluorophenyl)ethenyl]-1-tritylindazole-5-carboxylic acid?
6-fluoro-3-[2-(3-fluorophenyl)ethenyl]-1-tritylindazole-5-carboxylic acid has a molecular weight of 542.59 g/mol, XLogP of 8.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[2-(3-fluorophenyl)ethenyl]-1-tritylindazole-5-carboxylic acid is sourced from PubChem (CID 68930317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).