6-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-5-nitro-1-tritylindazole

C34H23F2N3O2 — CID 68933665

IUPAC6-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-5-nitro-1-tritylindazole
SMILESO=[N+]([O-])c1cc2c(/C=C/c3cccc(F)c3)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1F
InChIInChI=1S/C34H23F2N3O2/c35-28-18-10-11-24(21-28)19-20-31-29-22-33(39(40)41)30(36)23-32(29)38(37-31)34(25-12-4-1-5-13-25,26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-23H/b20-19+
InChIKeySQBNLCXPMWWFPL-FMQUCBEESA-N
MW543.57 g/mol
LogP8.23
Rot. Bonds7

About 6-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-5-nitro-1-tritylindazole

6-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-5-nitro-1-tritylindazole (PubChem CID 68933665) has the molecular formula C34H23F2N3O2 and a molecular weight of 543.57 g/mol. Its IUPAC name is 6-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-5-nitro-1-tritylindazole.

Molecular Properties

Compound Name6-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-5-nitro-1-tritylindazole
PubChem CID68933665
Molecular FormulaC34H23F2N3O2
Molecular Weight543.57 g/mol
Exact Mass543.18
IUPAC Name6-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-5-nitro-1-tritylindazole
SMILESO=[N+]([O-])c1cc2c(/C=C/c3cccc(F)c3)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1F
InChIInChI=1S/C34H23F2N3O2/c35-28-18-10-11-24(21-28)19-20-31-29-22-33(39(40)41)30(36)23-32(29)38(37-31)34(25-12-4-1-5-13-25,26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-23H/b20-19+
InChIKeySQBNLCXPMWWFPL-FMQUCBEESA-N
XLogP8.23
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.57
LogP ≤ 58.23
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'}

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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 6-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-5-nitro-1-tritylindazole?
The IUPAC name of 6-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-5-nitro-1-tritylindazole (CID 68933665) is 6-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-5-nitro-1-tritylindazole.
What is the SMILES notation for 6-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-5-nitro-1-tritylindazole?
The canonical SMILES for 6-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-5-nitro-1-tritylindazole is O=[N+]([O-])c1cc2c(/C=C/c3cccc(F)c3)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1F.
What is the InChIKey of 6-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-5-nitro-1-tritylindazole?
The InChIKey is SQBNLCXPMWWFPL-FMQUCBEESA-N. The full InChI is InChI=1S/C34H23F2N3O2/c35-28-18-10-11-24(21-28)19-20-31-29-22-33(39(40)41)30(36)23-32(29)38(37-31)34(25-12-4-1-5-13-25,26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-23H/b20-19+.
What are the key properties of 6-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-5-nitro-1-tritylindazole?
6-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-5-nitro-1-tritylindazole has a molecular weight of 543.57 g/mol, XLogP of 8.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-5-nitro-1-tritylindazole is sourced from PubChem (CID 68933665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).