3-(5-fluoro-1-benzofuran-2-yl)-5-nitro-1-tritylindazole

C34H22FN3O3 — CID 22260821

IUPAC3-(5-fluoro-1-benzofuran-2-yl)-5-nitro-1-tritylindazole
SMILESO=[N+]([O-])c1ccc2c(c1)c(-c1cc3cc(F)ccc3o1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H22FN3O3/c35-27-16-19-31-23(20-27)21-32(41-31)33-29-22-28(38(39)40)17-18-30(29)37(36-33)34(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-22H
InChIKeyDRCVJNSJYPLCHG-UHFFFAOYSA-N
MW539.57 g/mol
LogP8.34
Rot. Bonds6

About 3-(5-fluoro-1-benzofuran-2-yl)-5-nitro-1-tritylindazole

3-(5-fluoro-1-benzofuran-2-yl)-5-nitro-1-tritylindazole (PubChem CID 22260821) has the molecular formula C34H22FN3O3 and a molecular weight of 539.57 g/mol. Its IUPAC name is 3-(5-fluoro-1-benzofuran-2-yl)-5-nitro-1-tritylindazole.

Molecular Properties

Compound Name3-(5-fluoro-1-benzofuran-2-yl)-5-nitro-1-tritylindazole
PubChem CID22260821
Molecular FormulaC34H22FN3O3
Molecular Weight539.57 g/mol
Exact Mass539.16
IUPAC Name3-(5-fluoro-1-benzofuran-2-yl)-5-nitro-1-tritylindazole
SMILESO=[N+]([O-])c1ccc2c(c1)c(-c1cc3cc(F)ccc3o1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H22FN3O3/c35-27-16-19-31-23(20-27)21-32(41-31)33-29-22-28(38(39)40)17-18-30(29)37(36-33)34(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-22H
InChIKeyDRCVJNSJYPLCHG-UHFFFAOYSA-N
XLogP8.34
TPSA74.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.57
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-1-benzofuran-2-yl)-5-nitro-1-tritylindazole?
The IUPAC name of 3-(5-fluoro-1-benzofuran-2-yl)-5-nitro-1-tritylindazole (CID 22260821) is 3-(5-fluoro-1-benzofuran-2-yl)-5-nitro-1-tritylindazole.
What is the SMILES notation for 3-(5-fluoro-1-benzofuran-2-yl)-5-nitro-1-tritylindazole?
The canonical SMILES for 3-(5-fluoro-1-benzofuran-2-yl)-5-nitro-1-tritylindazole is O=[N+]([O-])c1ccc2c(c1)c(-c1cc3cc(F)ccc3o1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-(5-fluoro-1-benzofuran-2-yl)-5-nitro-1-tritylindazole?
The InChIKey is DRCVJNSJYPLCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22FN3O3/c35-27-16-19-31-23(20-27)21-32(41-31)33-29-22-28(38(39)40)17-18-30(29)37(36-33)34(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-22H.
What are the key properties of 3-(5-fluoro-1-benzofuran-2-yl)-5-nitro-1-tritylindazole?
3-(5-fluoro-1-benzofuran-2-yl)-5-nitro-1-tritylindazole has a molecular weight of 539.57 g/mol, XLogP of 8.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-1-benzofuran-2-yl)-5-nitro-1-tritylindazole is sourced from PubChem (CID 22260821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).