5-nitro-3-[3-(trifluoromethyl)phenyl]-1-tritylindazole

C33H22F3N3O2 — CID 67418515

IUPAC5-nitro-3-[3-(trifluoromethyl)phenyl]-1-tritylindazole
SMILESO=[N+]([O-])c1ccc2c(c1)c(-c1cccc(C(F)(F)F)c1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H22F3N3O2/c34-33(35,36)27-18-10-11-23(21-27)31-29-22-28(39(40)41)19-20-30(29)38(37-31)32(24-12-4-1-5-13-24,25-14-6-2-7-15-25)26-16-8-3-9-17-26/h1-22H
InChIKeyKKHSXXSYUKUMDQ-UHFFFAOYSA-N
MW549.55 g/mol
LogP8.47
Rot. Bonds6

About 5-nitro-3-[3-(trifluoromethyl)phenyl]-1-tritylindazole

5-nitro-3-[3-(trifluoromethyl)phenyl]-1-tritylindazole (PubChem CID 67418515) has the molecular formula C33H22F3N3O2 and a molecular weight of 549.55 g/mol. Its IUPAC name is 5-nitro-3-[3-(trifluoromethyl)phenyl]-1-tritylindazole.

Molecular Properties

Compound Name5-nitro-3-[3-(trifluoromethyl)phenyl]-1-tritylindazole
PubChem CID67418515
Molecular FormulaC33H22F3N3O2
Molecular Weight549.55 g/mol
Exact Mass549.17
IUPAC Name5-nitro-3-[3-(trifluoromethyl)phenyl]-1-tritylindazole
SMILESO=[N+]([O-])c1ccc2c(c1)c(-c1cccc(C(F)(F)F)c1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H22F3N3O2/c34-33(35,36)27-18-10-11-23(21-27)31-29-22-28(39(40)41)19-20-30(29)38(37-31)32(24-12-4-1-5-13-24,25-14-6-2-7-15-25)26-16-8-3-9-17-26/h1-22H
InChIKeyKKHSXXSYUKUMDQ-UHFFFAOYSA-N
XLogP8.47
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.55
LogP ≤ 58.47
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 5-nitro-3-[3-(trifluoromethyl)phenyl]-1-tritylindazole?
The IUPAC name of 5-nitro-3-[3-(trifluoromethyl)phenyl]-1-tritylindazole (CID 67418515) is 5-nitro-3-[3-(trifluoromethyl)phenyl]-1-tritylindazole.
What is the SMILES notation for 5-nitro-3-[3-(trifluoromethyl)phenyl]-1-tritylindazole?
The canonical SMILES for 5-nitro-3-[3-(trifluoromethyl)phenyl]-1-tritylindazole is O=[N+]([O-])c1ccc2c(c1)c(-c1cccc(C(F)(F)F)c1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 5-nitro-3-[3-(trifluoromethyl)phenyl]-1-tritylindazole?
The InChIKey is KKHSXXSYUKUMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22F3N3O2/c34-33(35,36)27-18-10-11-23(21-27)31-29-22-28(39(40)41)19-20-30(29)38(37-31)32(24-12-4-1-5-13-24,25-14-6-2-7-15-25)26-16-8-3-9-17-26/h1-22H.
What are the key properties of 5-nitro-3-[3-(trifluoromethyl)phenyl]-1-tritylindazole?
5-nitro-3-[3-(trifluoromethyl)phenyl]-1-tritylindazole has a molecular weight of 549.55 g/mol, XLogP of 8.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-3-[3-(trifluoromethyl)phenyl]-1-tritylindazole is sourced from PubChem (CID 67418515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).