3-[2-(3,4-difluorophenyl)ethenyl]-6-fluoro-5-nitro-1-tritylindazole

C34H22F3N3O2 — CID 68930622

IUPAC3-[2-(3,4-difluorophenyl)ethenyl]-6-fluoro-5-nitro-1-tritylindazole
SMILESO=[N+]([O-])c1cc2c(C=Cc3ccc(F)c(F)c3)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1F
InChIInChI=1S/C34H22F3N3O2/c35-28-18-16-23(20-29(28)36)17-19-31-27-21-33(40(41)42)30(37)22-32(27)39(38-31)34(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-22H
InChIKeyGQGQYIJTDWCKBU-UHFFFAOYSA-N
MW561.56 g/mol
LogP8.37
Rot. Bonds7

About 3-[2-(3,4-difluorophenyl)ethenyl]-6-fluoro-5-nitro-1-tritylindazole

3-[2-(3,4-difluorophenyl)ethenyl]-6-fluoro-5-nitro-1-tritylindazole (PubChem CID 68930622) has the molecular formula C34H22F3N3O2 and a molecular weight of 561.56 g/mol. Its IUPAC name is 3-[2-(3,4-difluorophenyl)ethenyl]-6-fluoro-5-nitro-1-tritylindazole.

Molecular Properties

Compound Name3-[2-(3,4-difluorophenyl)ethenyl]-6-fluoro-5-nitro-1-tritylindazole
PubChem CID68930622
Molecular FormulaC34H22F3N3O2
Molecular Weight561.56 g/mol
Exact Mass561.17
IUPAC Name3-[2-(3,4-difluorophenyl)ethenyl]-6-fluoro-5-nitro-1-tritylindazole
SMILESO=[N+]([O-])c1cc2c(C=Cc3ccc(F)c(F)c3)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1F
InChIInChI=1S/C34H22F3N3O2/c35-28-18-16-23(20-29(28)36)17-19-31-27-21-33(40(41)42)30(37)22-32(27)39(38-31)34(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-22H
InChIKeyGQGQYIJTDWCKBU-UHFFFAOYSA-N
XLogP8.37
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.56
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze 3-[2-(3,4-difluorophenyl)ethenyl]-6-fluoro-5-nitro-1-tritylindazole with MolForge

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

Launch Full Analysis

Related Compounds

1-methyl-5-nitro-3-phenyl-1H-indazole
CID 2986335
1-[1-[4,4-Bis(4-fluorophenyl)butyl]piperidin-4-yl]-5-nitroindazole
CID 90666248
3,5-bis(4-fluorophenyl)-1-(3-nitrobenzyl)-1H-pyrazole
CID 19586991
2-[(2-Nitrophenyl)methyl]-3-phenyl-7-(trifluoromethyl)indazole
CID 11596411
1-[(4-Fluorophenyl)methyl]-5-nitro-3-piperidin-4-ylindazole
CID 20199101
1-(3-fluorobenzyl)-5-nitro-1H-indazole
CID 21966490
3-(3-Fluorophenyl)-5-nitroindazole-1-carboxylic acid
CID 22927237
1-(4-Fluorobenzyl)-5-nitro-1H-indazole
CID 53422151
3-(4,4-Difluoropiperidin-1-yl)-5-nitro-1-tritylindazole
CID 57686023
2-[2-Fluoro-5-(5-nitro-1-tritylindazol-3-yl)anilino]ethanol
CID 57686334
3-[2-Fluoro-5-(5-nitro-1-tritylindazol-3-yl)phenyl]-1,3-oxazolidin-2-one
CID 57686345
2-Fluoro-5-(5-nitro-1-tritylindazol-3-yl)aniline
CID 57686425

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-difluorophenyl)ethenyl]-6-fluoro-5-nitro-1-tritylindazole?
The IUPAC name of 3-[2-(3,4-difluorophenyl)ethenyl]-6-fluoro-5-nitro-1-tritylindazole (CID 68930622) is 3-[2-(3,4-difluorophenyl)ethenyl]-6-fluoro-5-nitro-1-tritylindazole.
What is the SMILES notation for 3-[2-(3,4-difluorophenyl)ethenyl]-6-fluoro-5-nitro-1-tritylindazole?
The canonical SMILES for 3-[2-(3,4-difluorophenyl)ethenyl]-6-fluoro-5-nitro-1-tritylindazole is O=[N+]([O-])c1cc2c(C=Cc3ccc(F)c(F)c3)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1F.
What is the InChIKey of 3-[2-(3,4-difluorophenyl)ethenyl]-6-fluoro-5-nitro-1-tritylindazole?
The InChIKey is GQGQYIJTDWCKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22F3N3O2/c35-28-18-16-23(20-29(28)36)17-19-31-27-21-33(40(41)42)30(37)22-32(27)39(38-31)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-[2-(3,4-difluorophenyl)ethenyl]-6-fluoro-5-nitro-1-tritylindazole?
3-[2-(3,4-difluorophenyl)ethenyl]-6-fluoro-5-nitro-1-tritylindazole has a molecular weight of 561.56 g/mol, XLogP of 8.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-difluorophenyl)ethenyl]-6-fluoro-5-nitro-1-tritylindazole is sourced from PubChem (CID 68930622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).