5-(bromomethyl)-6-nitro-3-pyridin-4-yl-1-tritylindazole

C32H23BrN4O2 — CID 122495614

IUPAC5-(bromomethyl)-6-nitro-3-pyridin-4-yl-1-tritylindazole
SMILESO=[N+]([O-])c1cc2c(cc1CBr)c(-c1ccncc1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H23BrN4O2/c33-22-24-20-28-30(21-29(24)37(38)39)36(35-31(28)23-16-18-34-19-17-23)32(25-10-4-1-5-11-25,26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1-21H,22H2
InChIKeyFOZPSVSGKCMNTN-UHFFFAOYSA-N
MW575.47 g/mol
LogP7.74
Rot. Bonds7

About 5-(bromomethyl)-6-nitro-3-pyridin-4-yl-1-tritylindazole

5-(bromomethyl)-6-nitro-3-pyridin-4-yl-1-tritylindazole (PubChem CID 122495614) has the molecular formula C32H23BrN4O2 and a molecular weight of 575.47 g/mol. Its IUPAC name is 5-(bromomethyl)-6-nitro-3-pyridin-4-yl-1-tritylindazole.

Molecular Properties

Compound Name5-(bromomethyl)-6-nitro-3-pyridin-4-yl-1-tritylindazole
PubChem CID122495614
Molecular FormulaC32H23BrN4O2
Molecular Weight575.47 g/mol
Exact Mass574.10
IUPAC Name5-(bromomethyl)-6-nitro-3-pyridin-4-yl-1-tritylindazole
SMILESO=[N+]([O-])c1cc2c(cc1CBr)c(-c1ccncc1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H23BrN4O2/c33-22-24-20-28-30(21-29(24)37(38)39)36(35-31(28)23-16-18-34-19-17-23)32(25-10-4-1-5-11-25,26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1-21H,22H2
InChIKeyFOZPSVSGKCMNTN-UHFFFAOYSA-N
XLogP7.74
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.47
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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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Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-6-nitro-3-pyridin-4-yl-1-tritylindazole?
The IUPAC name of 5-(bromomethyl)-6-nitro-3-pyridin-4-yl-1-tritylindazole (CID 122495614) is 5-(bromomethyl)-6-nitro-3-pyridin-4-yl-1-tritylindazole.
What is the SMILES notation for 5-(bromomethyl)-6-nitro-3-pyridin-4-yl-1-tritylindazole?
The canonical SMILES for 5-(bromomethyl)-6-nitro-3-pyridin-4-yl-1-tritylindazole is O=[N+]([O-])c1cc2c(cc1CBr)c(-c1ccncc1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 5-(bromomethyl)-6-nitro-3-pyridin-4-yl-1-tritylindazole?
The InChIKey is FOZPSVSGKCMNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23BrN4O2/c33-22-24-20-28-30(21-29(24)37(38)39)36(35-31(28)23-16-18-34-19-17-23)32(25-10-4-1-5-11-25,26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1-21H,22H2.
What are the key properties of 5-(bromomethyl)-6-nitro-3-pyridin-4-yl-1-tritylindazole?
5-(bromomethyl)-6-nitro-3-pyridin-4-yl-1-tritylindazole has a molecular weight of 575.47 g/mol, XLogP of 7.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-6-nitro-3-pyridin-4-yl-1-tritylindazole is sourced from PubChem (CID 122495614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).