4-fluoro-3-naphthalen-2-yl-1-tritylindazole-5-carboxylic acid

C37H25FN2O2 — CID 22260654

IUPAC4-fluoro-3-naphthalen-2-yl-1-tritylindazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c(-c3ccc4ccccc4c3)nn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1F
InChIInChI=1S/C37H25FN2O2/c38-34-31(36(41)42)22-23-32-33(34)35(27-21-20-25-12-10-11-13-26(25)24-27)39-40(32)37(28-14-4-1-5-15-28,29-16-6-2-7-17-29)30-18-8-3-9-19-30/h1-24H,(H,41,42)
InChIKeyTZCFRJDYEZOLCM-UHFFFAOYSA-N
MW548.62 g/mol
LogP8.53
Rot. Bonds6

About 4-fluoro-3-naphthalen-2-yl-1-tritylindazole-5-carboxylic acid

4-fluoro-3-naphthalen-2-yl-1-tritylindazole-5-carboxylic acid (PubChem CID 22260654) has the molecular formula C37H25FN2O2 and a molecular weight of 548.62 g/mol. Its IUPAC name is 4-fluoro-3-naphthalen-2-yl-1-tritylindazole-5-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-3-naphthalen-2-yl-1-tritylindazole-5-carboxylic acid
PubChem CID22260654
Molecular FormulaC37H25FN2O2
Molecular Weight548.62 g/mol
Exact Mass548.19
IUPAC Name4-fluoro-3-naphthalen-2-yl-1-tritylindazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c(-c3ccc4ccccc4c3)nn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1F
InChIInChI=1S/C37H25FN2O2/c38-34-31(36(41)42)22-23-32-33(34)35(27-21-20-25-12-10-11-13-26(25)24-27)39-40(32)37(28-14-4-1-5-15-28,29-16-6-2-7-17-29)30-18-8-3-9-19-30/h1-24H,(H,41,42)
InChIKeyTZCFRJDYEZOLCM-UHFFFAOYSA-N
XLogP8.53
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.62
LogP ≤ 58.53
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 4-fluoro-3-naphthalen-2-yl-1-tritylindazole-5-carboxylic acid?
The IUPAC name of 4-fluoro-3-naphthalen-2-yl-1-tritylindazole-5-carboxylic acid (CID 22260654) is 4-fluoro-3-naphthalen-2-yl-1-tritylindazole-5-carboxylic acid.
What is the SMILES notation for 4-fluoro-3-naphthalen-2-yl-1-tritylindazole-5-carboxylic acid?
The canonical SMILES for 4-fluoro-3-naphthalen-2-yl-1-tritylindazole-5-carboxylic acid is O=C(O)c1ccc2c(c(-c3ccc4ccccc4c3)nn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1F.
What is the InChIKey of 4-fluoro-3-naphthalen-2-yl-1-tritylindazole-5-carboxylic acid?
The InChIKey is TZCFRJDYEZOLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H25FN2O2/c38-34-31(36(41)42)22-23-32-33(34)35(27-21-20-25-12-10-11-13-26(25)24-27)39-40(32)37(28-14-4-1-5-15-28,29-16-6-2-7-17-29)30-18-8-3-9-19-30/h1-24H,(H,41,42).
What are the key properties of 4-fluoro-3-naphthalen-2-yl-1-tritylindazole-5-carboxylic acid?
4-fluoro-3-naphthalen-2-yl-1-tritylindazole-5-carboxylic acid has a molecular weight of 548.62 g/mol, XLogP of 8.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-naphthalen-2-yl-1-tritylindazole-5-carboxylic acid is sourced from PubChem (CID 22260654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).