6-fluoro-5-nitro-3-(2-pyridin-3-ylethenyl)-1-tritylindazole

C33H23FN4O2 — CID 68932934

IUPAC6-fluoro-5-nitro-3-(2-pyridin-3-ylethenyl)-1-tritylindazole
SMILESO=[N+]([O-])c1cc2c(C=Cc3cccnc3)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1F
InChIInChI=1S/C33H23FN4O2/c34-29-22-31-28(21-32(29)38(39)40)30(19-18-24-11-10-20-35-23-24)36-37(31)33(25-12-4-1-5-13-25,26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-23H
InChIKeySZMJUUBPUWXQGY-UHFFFAOYSA-N
MW526.57 g/mol
LogP7.49
Rot. Bonds7

About 6-fluoro-5-nitro-3-(2-pyridin-3-ylethenyl)-1-tritylindazole

6-fluoro-5-nitro-3-(2-pyridin-3-ylethenyl)-1-tritylindazole (PubChem CID 68932934) has the molecular formula C33H23FN4O2 and a molecular weight of 526.57 g/mol. Its IUPAC name is 6-fluoro-5-nitro-3-(2-pyridin-3-ylethenyl)-1-tritylindazole.

Molecular Properties

Compound Name6-fluoro-5-nitro-3-(2-pyridin-3-ylethenyl)-1-tritylindazole
PubChem CID68932934
Molecular FormulaC33H23FN4O2
Molecular Weight526.57 g/mol
Exact Mass526.18
IUPAC Name6-fluoro-5-nitro-3-(2-pyridin-3-ylethenyl)-1-tritylindazole
SMILESO=[N+]([O-])c1cc2c(C=Cc3cccnc3)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1F
InChIInChI=1S/C33H23FN4O2/c34-29-22-31-28(21-32(29)38(39)40)30(19-18-24-11-10-20-35-23-24)36-37(31)33(25-12-4-1-5-13-25,26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-23H
InChIKeySZMJUUBPUWXQGY-UHFFFAOYSA-N
XLogP7.49
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.57
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-fluoro-5-nitro-3-(2-pyridin-3-ylethenyl)-1-tritylindazole?
The IUPAC name of 6-fluoro-5-nitro-3-(2-pyridin-3-ylethenyl)-1-tritylindazole (CID 68932934) is 6-fluoro-5-nitro-3-(2-pyridin-3-ylethenyl)-1-tritylindazole.
What is the SMILES notation for 6-fluoro-5-nitro-3-(2-pyridin-3-ylethenyl)-1-tritylindazole?
The canonical SMILES for 6-fluoro-5-nitro-3-(2-pyridin-3-ylethenyl)-1-tritylindazole is O=[N+]([O-])c1cc2c(C=Cc3cccnc3)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1F.
What is the InChIKey of 6-fluoro-5-nitro-3-(2-pyridin-3-ylethenyl)-1-tritylindazole?
The InChIKey is SZMJUUBPUWXQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23FN4O2/c34-29-22-31-28(21-32(29)38(39)40)30(19-18-24-11-10-20-35-23-24)36-37(31)33(25-12-4-1-5-13-25,26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-23H.
What are the key properties of 6-fluoro-5-nitro-3-(2-pyridin-3-ylethenyl)-1-tritylindazole?
6-fluoro-5-nitro-3-(2-pyridin-3-ylethenyl)-1-tritylindazole has a molecular weight of 526.57 g/mol, XLogP of 7.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-nitro-3-(2-pyridin-3-ylethenyl)-1-tritylindazole is sourced from PubChem (CID 68932934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).