4-bromo-6-fluoro-2-tritylindazole

C26H18BrFN2 — CID 163220671

IUPAC4-bromo-6-fluoro-2-tritylindazole
SMILESFc1cc(Br)c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)nc2c1
InChIInChI=1S/C26H18BrFN2/c27-24-16-22(28)17-25-23(24)18-30(29-25)26(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-18H
InChIKeyAXLBDVRQJMRUDA-UHFFFAOYSA-N
MW457.35 g/mol
LogP6.78
Rot. Bonds4

About 4-bromo-6-fluoro-2-tritylindazole

4-bromo-6-fluoro-2-tritylindazole (PubChem CID 163220671) has the molecular formula C26H18BrFN2 and a molecular weight of 457.35 g/mol. Its IUPAC name is 4-bromo-6-fluoro-2-tritylindazole.

Molecular Properties

Compound Name4-bromo-6-fluoro-2-tritylindazole
PubChem CID163220671
Molecular FormulaC26H18BrFN2
Molecular Weight457.35 g/mol
Exact Mass456.06
IUPAC Name4-bromo-6-fluoro-2-tritylindazole
SMILESFc1cc(Br)c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)nc2c1
InChIInChI=1S/C26H18BrFN2/c27-24-16-22(28)17-25-23(24)18-30(29-25)26(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-18H
InChIKeyAXLBDVRQJMRUDA-UHFFFAOYSA-N
XLogP6.78
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.35
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 4-bromo-6-fluoro-2-tritylindazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-fluoro-2-tritylindazole?
The IUPAC name of 4-bromo-6-fluoro-2-tritylindazole (CID 163220671) is 4-bromo-6-fluoro-2-tritylindazole.
What is the SMILES notation for 4-bromo-6-fluoro-2-tritylindazole?
The canonical SMILES for 4-bromo-6-fluoro-2-tritylindazole is Fc1cc(Br)c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)nc2c1.
What is the InChIKey of 4-bromo-6-fluoro-2-tritylindazole?
The InChIKey is AXLBDVRQJMRUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18BrFN2/c27-24-16-22(28)17-25-23(24)18-30(29-25)26(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-18H.
What are the key properties of 4-bromo-6-fluoro-2-tritylindazole?
4-bromo-6-fluoro-2-tritylindazole has a molecular weight of 457.35 g/mol, XLogP of 6.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-fluoro-2-tritylindazole is sourced from PubChem (CID 163220671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).