4-bromo-5-ethyl-6-fluoro-2,3,7-triphenylindazole

C27H20BrFN2 — CID 175284626

IUPAC4-bromo-5-ethyl-6-fluoro-2,3,7-triphenylindazole
SMILESCCc1c(F)c(-c2ccccc2)c2nn(-c3ccccc3)c(-c3ccccc3)c2c1Br
InChIInChI=1S/C27H20BrFN2/c1-2-21-24(28)23-26(22(25(21)29)18-12-6-3-7-13-18)30-31(20-16-10-5-11-17-20)27(23)19-14-8-4-9-15-19/h3-17H,2H2,1H3
InChIKeyPEGNUJAXJCWYMJ-UHFFFAOYSA-N
MW471.37 g/mol
LogP7.82
Rot. Bonds4

About 4-bromo-5-ethyl-6-fluoro-2,3,7-triphenylindazole

4-bromo-5-ethyl-6-fluoro-2,3,7-triphenylindazole (PubChem CID 175284626) has the molecular formula C27H20BrFN2 and a molecular weight of 471.37 g/mol. Its IUPAC name is 4-bromo-5-ethyl-6-fluoro-2,3,7-triphenylindazole.

Molecular Properties

Compound Name4-bromo-5-ethyl-6-fluoro-2,3,7-triphenylindazole
PubChem CID175284626
Molecular FormulaC27H20BrFN2
Molecular Weight471.37 g/mol
Exact Mass470.08
IUPAC Name4-bromo-5-ethyl-6-fluoro-2,3,7-triphenylindazole
SMILESCCc1c(F)c(-c2ccccc2)c2nn(-c3ccccc3)c(-c3ccccc3)c2c1Br
InChIInChI=1S/C27H20BrFN2/c1-2-21-24(28)23-26(22(25(21)29)18-12-6-3-7-13-18)30-31(20-16-10-5-11-17-20)27(23)19-14-8-4-9-15-19/h3-17H,2H2,1H3
InChIKeyPEGNUJAXJCWYMJ-UHFFFAOYSA-N
XLogP7.82
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.37
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-ethyl-6-fluoro-2,3,7-triphenylindazole?
The IUPAC name of 4-bromo-5-ethyl-6-fluoro-2,3,7-triphenylindazole (CID 175284626) is 4-bromo-5-ethyl-6-fluoro-2,3,7-triphenylindazole.
What is the SMILES notation for 4-bromo-5-ethyl-6-fluoro-2,3,7-triphenylindazole?
The canonical SMILES for 4-bromo-5-ethyl-6-fluoro-2,3,7-triphenylindazole is CCc1c(F)c(-c2ccccc2)c2nn(-c3ccccc3)c(-c3ccccc3)c2c1Br.
What is the InChIKey of 4-bromo-5-ethyl-6-fluoro-2,3,7-triphenylindazole?
The InChIKey is PEGNUJAXJCWYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20BrFN2/c1-2-21-24(28)23-26(22(25(21)29)18-12-6-3-7-13-18)30-31(20-16-10-5-11-17-20)27(23)19-14-8-4-9-15-19/h3-17H,2H2,1H3.
What are the key properties of 4-bromo-5-ethyl-6-fluoro-2,3,7-triphenylindazole?
4-bromo-5-ethyl-6-fluoro-2,3,7-triphenylindazole has a molecular weight of 471.37 g/mol, XLogP of 7.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-ethyl-6-fluoro-2,3,7-triphenylindazole is sourced from PubChem (CID 175284626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).