5-[2-fluoro-4-nitro-6-(2-trityltetrazol-5-yl)phenyl]-2-methylpyridine

C32H23FN6O2 — CID 170434103

IUPAC5-[2-fluoro-4-nitro-6-(2-trityltetrazol-5-yl)phenyl]-2-methylpyridine
SMILESCc1ccc(-c2c(F)cc([N+](=O)[O-])cc2-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cn1
InChIInChI=1S/C32H23FN6O2/c1-22-17-18-23(21-34-22)30-28(19-27(38(40)41)20-29(30)33)31-35-37-39(36-31)32(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-21H,1H3
InChIKeyABZPMINKCQASKN-UHFFFAOYSA-N
MW542.57 g/mol
LogP6.60
Rot. Bonds7

About 5-[2-fluoro-4-nitro-6-(2-trityltetrazol-5-yl)phenyl]-2-methylpyridine

5-[2-fluoro-4-nitro-6-(2-trityltetrazol-5-yl)phenyl]-2-methylpyridine (PubChem CID 170434103) has the molecular formula C32H23FN6O2 and a molecular weight of 542.57 g/mol. Its IUPAC name is 5-[2-fluoro-4-nitro-6-(2-trityltetrazol-5-yl)phenyl]-2-methylpyridine.

Molecular Properties

Compound Name5-[2-fluoro-4-nitro-6-(2-trityltetrazol-5-yl)phenyl]-2-methylpyridine
PubChem CID170434103
Molecular FormulaC32H23FN6O2
Molecular Weight542.57 g/mol
Exact Mass542.19
IUPAC Name5-[2-fluoro-4-nitro-6-(2-trityltetrazol-5-yl)phenyl]-2-methylpyridine
SMILESCc1ccc(-c2c(F)cc([N+](=O)[O-])cc2-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cn1
InChIInChI=1S/C32H23FN6O2/c1-22-17-18-23(21-34-22)30-28(19-27(38(40)41)20-29(30)33)31-35-37-39(36-31)32(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-21H,1H3
InChIKeyABZPMINKCQASKN-UHFFFAOYSA-N
XLogP6.60
TPSA99.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.57
LogP ≤ 56.60
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-[2-fluoro-4-nitro-6-(2-trityltetrazol-5-yl)phenyl]-2-methylpyridine?
The IUPAC name of 5-[2-fluoro-4-nitro-6-(2-trityltetrazol-5-yl)phenyl]-2-methylpyridine (CID 170434103) is 5-[2-fluoro-4-nitro-6-(2-trityltetrazol-5-yl)phenyl]-2-methylpyridine.
What is the SMILES notation for 5-[2-fluoro-4-nitro-6-(2-trityltetrazol-5-yl)phenyl]-2-methylpyridine?
The canonical SMILES for 5-[2-fluoro-4-nitro-6-(2-trityltetrazol-5-yl)phenyl]-2-methylpyridine is Cc1ccc(-c2c(F)cc([N+](=O)[O-])cc2-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cn1.
What is the InChIKey of 5-[2-fluoro-4-nitro-6-(2-trityltetrazol-5-yl)phenyl]-2-methylpyridine?
The InChIKey is ABZPMINKCQASKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23FN6O2/c1-22-17-18-23(21-34-22)30-28(19-27(38(40)41)20-29(30)33)31-35-37-39(36-31)32(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-21H,1H3.
What are the key properties of 5-[2-fluoro-4-nitro-6-(2-trityltetrazol-5-yl)phenyl]-2-methylpyridine?
5-[2-fluoro-4-nitro-6-(2-trityltetrazol-5-yl)phenyl]-2-methylpyridine has a molecular weight of 542.57 g/mol, XLogP of 6.60, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-nitro-6-(2-trityltetrazol-5-yl)phenyl]-2-methylpyridine is sourced from PubChem (CID 170434103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).