5-[tris(4-chlorophenyl)methyl]pyridine-2-carboxylic acid

C25H16Cl3NO2 — CID 21333303

IUPAC5-[tris(4-chlorophenyl)methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(C(c2ccc(Cl)cc2)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cn1
InChIInChI=1S/C25H16Cl3NO2/c26-20-8-1-16(2-9-20)25(17-3-10-21(27)11-4-17,18-5-12-22(28)13-6-18)19-7-14-23(24(30)31)29-15-19/h1-15H,(H,30,31)
InChIKeyADBFOEKNZHRSRM-UHFFFAOYSA-N
MW468.77 g/mol
LogP7.12
Rot. Bonds5

About 5-[tris(4-chlorophenyl)methyl]pyridine-2-carboxylic acid

5-[tris(4-chlorophenyl)methyl]pyridine-2-carboxylic acid (PubChem CID 21333303) has the molecular formula C25H16Cl3NO2 and a molecular weight of 468.77 g/mol. Its IUPAC name is 5-[tris(4-chlorophenyl)methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[tris(4-chlorophenyl)methyl]pyridine-2-carboxylic acid
PubChem CID21333303
Molecular FormulaC25H16Cl3NO2
Molecular Weight468.77 g/mol
Exact Mass467.02
IUPAC Name5-[tris(4-chlorophenyl)methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(C(c2ccc(Cl)cc2)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cn1
InChIInChI=1S/C25H16Cl3NO2/c26-20-8-1-16(2-9-20)25(17-3-10-21(27)11-4-17,18-5-12-22(28)13-6-18)19-7-14-23(24(30)31)29-15-19/h1-15H,(H,30,31)
InChIKeyADBFOEKNZHRSRM-UHFFFAOYSA-N
XLogP7.12
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.77
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[tris(4-chlorophenyl)methyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[tris(4-chlorophenyl)methyl]pyridine-2-carboxylic acid (CID 21333303) is 5-[tris(4-chlorophenyl)methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[tris(4-chlorophenyl)methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[tris(4-chlorophenyl)methyl]pyridine-2-carboxylic acid is O=C(O)c1ccc(C(c2ccc(Cl)cc2)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cn1.
What is the InChIKey of 5-[tris(4-chlorophenyl)methyl]pyridine-2-carboxylic acid?
The InChIKey is ADBFOEKNZHRSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Cl3NO2/c26-20-8-1-16(2-9-20)25(17-3-10-21(27)11-4-17,18-5-12-22(28)13-6-18)19-7-14-23(24(30)31)29-15-19/h1-15H,(H,30,31).
What are the key properties of 5-[tris(4-chlorophenyl)methyl]pyridine-2-carboxylic acid?
5-[tris(4-chlorophenyl)methyl]pyridine-2-carboxylic acid has a molecular weight of 468.77 g/mol, XLogP of 7.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[tris(4-chlorophenyl)methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 21333303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).