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

C37H25FN2O2 — CID 22260628

IUPAC7-fluoro-3-naphthalen-2-yl-1-tritylindazole-5-carboxylic acid
SMILESO=C(O)c1cc(F)c2c(c1)c(-c1ccc3ccccc3c1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H25FN2O2/c38-33-24-28(36(41)42)23-32-34(27-21-20-25-12-10-11-13-26(25)22-27)39-40(35(32)33)37(29-14-4-1-5-15-29,30-16-6-2-7-17-30)31-18-8-3-9-19-31/h1-24H,(H,41,42)
InChIKeyODBNIXGCMIJKNR-UHFFFAOYSA-N
MW548.62 g/mol
LogP8.53
Rot. Bonds6

About 7-fluoro-3-naphthalen-2-yl-1-tritylindazole-5-carboxylic acid

7-fluoro-3-naphthalen-2-yl-1-tritylindazole-5-carboxylic acid (PubChem CID 22260628) has the molecular formula C37H25FN2O2 and a molecular weight of 548.62 g/mol. Its IUPAC name is 7-fluoro-3-naphthalen-2-yl-1-tritylindazole-5-carboxylic acid.

Molecular Properties

Compound Name7-fluoro-3-naphthalen-2-yl-1-tritylindazole-5-carboxylic acid
PubChem CID22260628
Molecular FormulaC37H25FN2O2
Molecular Weight548.62 g/mol
Exact Mass548.19
IUPAC Name7-fluoro-3-naphthalen-2-yl-1-tritylindazole-5-carboxylic acid
SMILESO=C(O)c1cc(F)c2c(c1)c(-c1ccc3ccccc3c1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H25FN2O2/c38-33-24-28(36(41)42)23-32-34(27-21-20-25-12-10-11-13-26(25)22-27)39-40(35(32)33)37(29-14-4-1-5-15-29,30-16-6-2-7-17-30)31-18-8-3-9-19-31/h1-24H,(H,41,42)
InChIKeyODBNIXGCMIJKNR-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 7-fluoro-3-naphthalen-2-yl-1-tritylindazole-5-carboxylic acid?
The IUPAC name of 7-fluoro-3-naphthalen-2-yl-1-tritylindazole-5-carboxylic acid (CID 22260628) is 7-fluoro-3-naphthalen-2-yl-1-tritylindazole-5-carboxylic acid.
What is the SMILES notation for 7-fluoro-3-naphthalen-2-yl-1-tritylindazole-5-carboxylic acid?
The canonical SMILES for 7-fluoro-3-naphthalen-2-yl-1-tritylindazole-5-carboxylic acid is O=C(O)c1cc(F)c2c(c1)c(-c1ccc3ccccc3c1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 7-fluoro-3-naphthalen-2-yl-1-tritylindazole-5-carboxylic acid?
The InChIKey is ODBNIXGCMIJKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H25FN2O2/c38-33-24-28(36(41)42)23-32-34(27-21-20-25-12-10-11-13-26(25)22-27)39-40(35(32)33)37(29-14-4-1-5-15-29,30-16-6-2-7-17-30)31-18-8-3-9-19-31/h1-24H,(H,41,42).
What are the key properties of 7-fluoro-3-naphthalen-2-yl-1-tritylindazole-5-carboxylic acid?
7-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 7-fluoro-3-naphthalen-2-yl-1-tritylindazole-5-carboxylic acid is sourced from PubChem (CID 22260628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).