6-fluoro-3-(2-thiophen-2-ylethenyl)-1-tritylindazol-5-amine

C32H24FN3S — CID 68929925

IUPAC6-fluoro-3-(2-thiophen-2-ylethenyl)-1-tritylindazol-5-amine
SMILESNc1cc2c(C=Cc3cccs3)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1F
InChIInChI=1S/C32H24FN3S/c33-28-22-31-27(21-29(28)34)30(19-18-26-17-10-20-37-26)35-36(31)32(23-11-4-1-5-12-23,24-13-6-2-7-14-24)25-15-8-3-9-16-25/h1-22H,34H2
InChIKeyXRIFDIYFACKQPH-UHFFFAOYSA-N
MW501.63 g/mol
LogP7.83
Rot. Bonds6

About 6-fluoro-3-(2-thiophen-2-ylethenyl)-1-tritylindazol-5-amine

6-fluoro-3-(2-thiophen-2-ylethenyl)-1-tritylindazol-5-amine (PubChem CID 68929925) has the molecular formula C32H24FN3S and a molecular weight of 501.63 g/mol. Its IUPAC name is 6-fluoro-3-(2-thiophen-2-ylethenyl)-1-tritylindazol-5-amine.

Molecular Properties

Compound Name6-fluoro-3-(2-thiophen-2-ylethenyl)-1-tritylindazol-5-amine
PubChem CID68929925
Molecular FormulaC32H24FN3S
Molecular Weight501.63 g/mol
Exact Mass501.17
IUPAC Name6-fluoro-3-(2-thiophen-2-ylethenyl)-1-tritylindazol-5-amine
SMILESNc1cc2c(C=Cc3cccs3)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1F
InChIInChI=1S/C32H24FN3S/c33-28-22-31-27(21-29(28)34)30(19-18-26-17-10-20-37-26)35-36(31)32(23-11-4-1-5-12-23,24-13-6-2-7-14-24)25-15-8-3-9-16-25/h1-22H,34H2
InChIKeyXRIFDIYFACKQPH-UHFFFAOYSA-N
XLogP7.83
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.63
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-(2-thiophen-2-ylethenyl)-1-tritylindazol-5-amine?
The IUPAC name of 6-fluoro-3-(2-thiophen-2-ylethenyl)-1-tritylindazol-5-amine (CID 68929925) is 6-fluoro-3-(2-thiophen-2-ylethenyl)-1-tritylindazol-5-amine.
What is the SMILES notation for 6-fluoro-3-(2-thiophen-2-ylethenyl)-1-tritylindazol-5-amine?
The canonical SMILES for 6-fluoro-3-(2-thiophen-2-ylethenyl)-1-tritylindazol-5-amine is Nc1cc2c(C=Cc3cccs3)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1F.
What is the InChIKey of 6-fluoro-3-(2-thiophen-2-ylethenyl)-1-tritylindazol-5-amine?
The InChIKey is XRIFDIYFACKQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24FN3S/c33-28-22-31-27(21-29(28)34)30(19-18-26-17-10-20-37-26)35-36(31)32(23-11-4-1-5-12-23,24-13-6-2-7-14-24)25-15-8-3-9-16-25/h1-22H,34H2.
What are the key properties of 6-fluoro-3-(2-thiophen-2-ylethenyl)-1-tritylindazol-5-amine?
6-fluoro-3-(2-thiophen-2-ylethenyl)-1-tritylindazol-5-amine has a molecular weight of 501.63 g/mol, XLogP of 7.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-(2-thiophen-2-ylethenyl)-1-tritylindazol-5-amine is sourced from PubChem (CID 68929925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).