6-nitro-1-tritylindazole

C26H19N3O2 — CID 15644405

IUPAC6-nitro-1-tritylindazole
SMILESO=[N+]([O-])c1ccc2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2c1
InChIInChI=1S/C26H19N3O2/c30-29(31)24-17-16-20-19-27-28(25(20)18-24)26(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-19H
InChIKeyICYSJEDHFXBEBW-UHFFFAOYSA-N
MW405.46 g/mol
LogP5.78
Rot. Bonds5

About 6-nitro-1-tritylindazole

6-nitro-1-tritylindazole (PubChem CID 15644405) has the molecular formula C26H19N3O2 and a molecular weight of 405.46 g/mol. Its IUPAC name is 6-nitro-1-tritylindazole.

Molecular Properties

Compound Name6-nitro-1-tritylindazole
PubChem CID15644405
Molecular FormulaC26H19N3O2
Molecular Weight405.46 g/mol
Exact Mass405.15
IUPAC Name6-nitro-1-tritylindazole
SMILESO=[N+]([O-])c1ccc2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2c1
InChIInChI=1S/C26H19N3O2/c30-29(31)24-17-16-20-19-27-28(25(20)18-24)26(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-19H
InChIKeyICYSJEDHFXBEBW-UHFFFAOYSA-N
XLogP5.78
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.46
LogP ≤ 55.78
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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Frequently Asked Questions

What is the IUPAC name of 6-nitro-1-tritylindazole?
The IUPAC name of 6-nitro-1-tritylindazole (CID 15644405) is 6-nitro-1-tritylindazole.
What is the SMILES notation for 6-nitro-1-tritylindazole?
The canonical SMILES for 6-nitro-1-tritylindazole is O=[N+]([O-])c1ccc2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2c1.
What is the InChIKey of 6-nitro-1-tritylindazole?
The InChIKey is ICYSJEDHFXBEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O2/c30-29(31)24-17-16-20-19-27-28(25(20)18-24)26(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-19H.
What are the key properties of 6-nitro-1-tritylindazole?
6-nitro-1-tritylindazole has a molecular weight of 405.46 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-1-tritylindazole is sourced from PubChem (CID 15644405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).