3-(1-benzothiophen-2-yl)-5-bromo-6-fluoro-1-tritylindazole

C34H22BrFN2S — CID 22260878

IUPAC3-(1-benzothiophen-2-yl)-5-bromo-6-fluoro-1-tritylindazole
SMILESFc1cc2c(cc1Br)c(-c1cc3ccccc3s1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H22BrFN2S/c35-28-21-27-30(22-29(28)36)38(37-33(27)32-20-23-12-10-11-19-31(23)39-32)34(24-13-4-1-5-14-24,25-15-6-2-7-16-25)26-17-8-3-9-18-26/h1-22H
InChIKeySRCNRFBNSPZFGI-UHFFFAOYSA-N
MW589.53 g/mol
LogP9.66
Rot. Bonds5

About 3-(1-benzothiophen-2-yl)-5-bromo-6-fluoro-1-tritylindazole

3-(1-benzothiophen-2-yl)-5-bromo-6-fluoro-1-tritylindazole (PubChem CID 22260878) has the molecular formula C34H22BrFN2S and a molecular weight of 589.53 g/mol. Its IUPAC name is 3-(1-benzothiophen-2-yl)-5-bromo-6-fluoro-1-tritylindazole.

Molecular Properties

Compound Name3-(1-benzothiophen-2-yl)-5-bromo-6-fluoro-1-tritylindazole
PubChem CID22260878
Molecular FormulaC34H22BrFN2S
Molecular Weight589.53 g/mol
Exact Mass588.07
IUPAC Name3-(1-benzothiophen-2-yl)-5-bromo-6-fluoro-1-tritylindazole
SMILESFc1cc2c(cc1Br)c(-c1cc3ccccc3s1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H22BrFN2S/c35-28-21-27-30(22-29(28)36)38(37-33(27)32-20-23-12-10-11-19-31(23)39-32)34(24-13-4-1-5-14-24,25-15-6-2-7-16-25)26-17-8-3-9-18-26/h1-22H
InChIKeySRCNRFBNSPZFGI-UHFFFAOYSA-N
XLogP9.66
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.53
LogP ≤ 59.66
H-Bond Donors ≤ 50
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 3-(1-benzothiophen-2-yl)-5-bromo-6-fluoro-1-tritylindazole?
The IUPAC name of 3-(1-benzothiophen-2-yl)-5-bromo-6-fluoro-1-tritylindazole (CID 22260878) is 3-(1-benzothiophen-2-yl)-5-bromo-6-fluoro-1-tritylindazole.
What is the SMILES notation for 3-(1-benzothiophen-2-yl)-5-bromo-6-fluoro-1-tritylindazole?
The canonical SMILES for 3-(1-benzothiophen-2-yl)-5-bromo-6-fluoro-1-tritylindazole is Fc1cc2c(cc1Br)c(-c1cc3ccccc3s1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-(1-benzothiophen-2-yl)-5-bromo-6-fluoro-1-tritylindazole?
The InChIKey is SRCNRFBNSPZFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22BrFN2S/c35-28-21-27-30(22-29(28)36)38(37-33(27)32-20-23-12-10-11-19-31(23)39-32)34(24-13-4-1-5-14-24,25-15-6-2-7-16-25)26-17-8-3-9-18-26/h1-22H.
What are the key properties of 3-(1-benzothiophen-2-yl)-5-bromo-6-fluoro-1-tritylindazole?
3-(1-benzothiophen-2-yl)-5-bromo-6-fluoro-1-tritylindazole has a molecular weight of 589.53 g/mol, XLogP of 9.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-2-yl)-5-bromo-6-fluoro-1-tritylindazole is sourced from PubChem (CID 22260878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).