6-fluoro-3-iodo-5-nitro-1-tritylindazole

C26H17FIN3O2 — CID 68930344

IUPAC6-fluoro-3-iodo-5-nitro-1-tritylindazole
SMILESO=[N+]([O-])c1cc2c(I)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1F
InChIInChI=1S/C26H17FIN3O2/c27-22-17-23-21(16-24(22)31(32)33)25(28)29-30(23)26(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-17H
InChIKeyIQKARYXHIRZNFC-UHFFFAOYSA-N
MW549.34 g/mol
LogP6.53
Rot. Bonds5

About 6-fluoro-3-iodo-5-nitro-1-tritylindazole

6-fluoro-3-iodo-5-nitro-1-tritylindazole (PubChem CID 68930344) has the molecular formula C26H17FIN3O2 and a molecular weight of 549.34 g/mol. Its IUPAC name is 6-fluoro-3-iodo-5-nitro-1-tritylindazole.

Molecular Properties

Compound Name6-fluoro-3-iodo-5-nitro-1-tritylindazole
PubChem CID68930344
Molecular FormulaC26H17FIN3O2
Molecular Weight549.34 g/mol
Exact Mass549.03
IUPAC Name6-fluoro-3-iodo-5-nitro-1-tritylindazole
SMILESO=[N+]([O-])c1cc2c(I)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1F
InChIInChI=1S/C26H17FIN3O2/c27-22-17-23-21(16-24(22)31(32)33)25(28)29-30(23)26(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-17H
InChIKeyIQKARYXHIRZNFC-UHFFFAOYSA-N
XLogP6.53
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.34
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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
3-iodo-1-methyl-5-nitro-1H-indazole
CID 56773842
1-[1-[4,4-Bis(4-fluorophenyl)butyl]piperidin-4-yl]-5-nitroindazole
CID 90666248
2-[(2-Nitrophenyl)methyl]-3-phenyl-7-(trifluoromethyl)indazole
CID 11596411
1-[(4-Fluorophenyl)methyl]-5-nitro-3-piperidin-4-ylindazole
CID 20199101
2-[(3-Fluorophenyl)methyl]-5-nitroindazole
CID 21049421
1-(3-fluorobenzyl)-5-nitro-1H-indazole
CID 21966490
1h-Indazole-1-carboxylic acid,3-(3-fluorophenyl)-5-nitro-,1,1-dimethylethyl ester
CID 22260879
1-([3-(4-fluorophenyl)-5-nitro(1H-indazolyl)]methoxy}-2-methoxyethane
CID 22479987
3-(3-Fluorophenyl)-5-nitroindazole-1-carboxylic acid
CID 22927237
4-Fluoro-3-iodo-1-tritylindazole-5-carbonitrile
CID 23070112
6-Fluoro-3-iodo-1-tritylindazole-5-carbonitrile
CID 23070195

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-iodo-5-nitro-1-tritylindazole?
The IUPAC name of 6-fluoro-3-iodo-5-nitro-1-tritylindazole (CID 68930344) is 6-fluoro-3-iodo-5-nitro-1-tritylindazole.
What is the SMILES notation for 6-fluoro-3-iodo-5-nitro-1-tritylindazole?
The canonical SMILES for 6-fluoro-3-iodo-5-nitro-1-tritylindazole is O=[N+]([O-])c1cc2c(I)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1F.
What is the InChIKey of 6-fluoro-3-iodo-5-nitro-1-tritylindazole?
The InChIKey is IQKARYXHIRZNFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17FIN3O2/c27-22-17-23-21(16-24(22)31(32)33)25(28)29-30(23)26(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-17H.
What are the key properties of 6-fluoro-3-iodo-5-nitro-1-tritylindazole?
6-fluoro-3-iodo-5-nitro-1-tritylindazole has a molecular weight of 549.34 g/mol, XLogP of 6.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-iodo-5-nitro-1-tritylindazole is sourced from PubChem (CID 68930344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).