5,6-dinitro-3-pyridin-4-yl-1-tritylindazole

C31H21N5O4 — CID 138562765

IUPAC5,6-dinitro-3-pyridin-4-yl-1-tritylindazole
SMILESO=[N+]([O-])c1cc2c(-c3ccncc3)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1[N+](=O)[O-]
InChIInChI=1S/C31H21N5O4/c37-35(38)28-20-26-27(21-29(28)36(39)40)34(33-30(26)22-16-18-32-19-17-22)31(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-21H
InChIKeyIARWWAGELAGAJC-UHFFFAOYSA-N
MW527.54 g/mol
LogP6.75
Rot. Bonds7

About 5,6-dinitro-3-pyridin-4-yl-1-tritylindazole

5,6-dinitro-3-pyridin-4-yl-1-tritylindazole (PubChem CID 138562765) has the molecular formula C31H21N5O4 and a molecular weight of 527.54 g/mol. Its IUPAC name is 5,6-dinitro-3-pyridin-4-yl-1-tritylindazole.

Molecular Properties

Compound Name5,6-dinitro-3-pyridin-4-yl-1-tritylindazole
PubChem CID138562765
Molecular FormulaC31H21N5O4
Molecular Weight527.54 g/mol
Exact Mass527.16
IUPAC Name5,6-dinitro-3-pyridin-4-yl-1-tritylindazole
SMILESO=[N+]([O-])c1cc2c(-c3ccncc3)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1[N+](=O)[O-]
InChIInChI=1S/C31H21N5O4/c37-35(38)28-20-26-27(21-29(28)36(39)40)34(33-30(26)22-16-18-32-19-17-22)31(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-21H
InChIKeyIARWWAGELAGAJC-UHFFFAOYSA-N
XLogP6.75
TPSA116.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.54
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 5,6-dinitro-3-pyridin-4-yl-1-tritylindazole?
The IUPAC name of 5,6-dinitro-3-pyridin-4-yl-1-tritylindazole (CID 138562765) is 5,6-dinitro-3-pyridin-4-yl-1-tritylindazole.
What is the SMILES notation for 5,6-dinitro-3-pyridin-4-yl-1-tritylindazole?
The canonical SMILES for 5,6-dinitro-3-pyridin-4-yl-1-tritylindazole is O=[N+]([O-])c1cc2c(-c3ccncc3)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1[N+](=O)[O-].
What is the InChIKey of 5,6-dinitro-3-pyridin-4-yl-1-tritylindazole?
The InChIKey is IARWWAGELAGAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21N5O4/c37-35(38)28-20-26-27(21-29(28)36(39)40)34(33-30(26)22-16-18-32-19-17-22)31(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-21H.
What are the key properties of 5,6-dinitro-3-pyridin-4-yl-1-tritylindazole?
5,6-dinitro-3-pyridin-4-yl-1-tritylindazole has a molecular weight of 527.54 g/mol, XLogP of 6.75, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dinitro-3-pyridin-4-yl-1-tritylindazole is sourced from PubChem (CID 138562765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).