2,6-ditert-butyl-N-phenylpyrylium-4-carboxamide perchlorate

C20H26ClNO6 — CID 2751521

IUPAC2,6-ditert-butyl-N-phenylpyrylium-4-carboxamide perchlorate
SMILESCC(C)(C)c1cc(C(=O)Nc2ccccc2)cc(C(C)(C)C)[o+]1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C20H25NO2.ClHO4/c1-19(2,3)16-12-14(13-17(23-16)20(4,5)6)18(22)21-15-10-8-7-9-11-15;2-1(3,4)5/h7-13H,1-6H3;(H,2,3,4,5)
InChIKeyGMVIZHAHPIZDJW-UHFFFAOYSA-N
MW411.88 g/mol
LogP0.65
Rot. Bonds2

About 2,6-ditert-butyl-N-phenylpyrylium-4-carboxamide perchlorate

2,6-ditert-butyl-N-phenylpyrylium-4-carboxamide perchlorate (PubChem CID 2751521) has the molecular formula C20H26ClNO6 and a molecular weight of 411.88 g/mol. Its IUPAC name is 2,6-ditert-butyl-N-phenylpyrylium-4-carboxamide perchlorate.

Molecular Properties

Compound Name2,6-ditert-butyl-N-phenylpyrylium-4-carboxamide perchlorate
PubChem CID2751521
Molecular FormulaC20H26ClNO6
Molecular Weight411.88 g/mol
Exact Mass411.14
IUPAC Name2,6-ditert-butyl-N-phenylpyrylium-4-carboxamide perchlorate
SMILESCC(C)(C)c1cc(C(=O)Nc2ccccc2)cc(C(C)(C)C)[o+]1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C20H25NO2.ClHO4/c1-19(2,3)16-12-14(13-17(23-16)20(4,5)6)18(22)21-15-10-8-7-9-11-15;2-1(3,4)5/h7-13H,1-6H3;(H,2,3,4,5)
InChIKeyGMVIZHAHPIZDJW-UHFFFAOYSA-N
XLogP0.65
TPSA132.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.88
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

3,5-ditert-butyl-4-methoxy-N-phenylbenzamide
CID 86191390
5-acetyl-1-N,3-N-diphenylbenzene-1,3-dicarboxamide
CID 144544324
N,2,6-triphenylpyrylium-4-carboxamide
CID 2751530
3,5-dibenzamido-N-phenylbenzamide
CID 17340966
1-N,3-N,5-N-tris(3-tert-butylphenyl)benzene-1,3,5-tricarboxamide
CID 67992144
4-(2,2-dimethylpropanoyl)-N-phenylbenzamide
CID 18949256
3-amino-4,5-dichloro-N-phenylbenzamide
CID 61090142
N-(3-tert-butylphenyl)-2-tritiobenzamide
CID 162779949
molecular hydrogen;N-phenylbenzamide
CID 145238042
N-(4-tert-butylphenyl)-4-phenylbenzamide
CID 7914209
N-(4-anilinophenyl)-3,5-dichlorobenzamide
CID 17133461
5-nitro-1-N,3-N-diphenylbenzene-1,3-dicarboxamide
CID 632339

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-N-phenylpyrylium-4-carboxamide perchlorate?
The IUPAC name of 2,6-ditert-butyl-N-phenylpyrylium-4-carboxamide perchlorate (CID 2751521) is 2,6-ditert-butyl-N-phenylpyrylium-4-carboxamide perchlorate.
What is the SMILES notation for 2,6-ditert-butyl-N-phenylpyrylium-4-carboxamide perchlorate?
The canonical SMILES for 2,6-ditert-butyl-N-phenylpyrylium-4-carboxamide perchlorate is CC(C)(C)c1cc(C(=O)Nc2ccccc2)cc(C(C)(C)C)[o+]1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 2,6-ditert-butyl-N-phenylpyrylium-4-carboxamide perchlorate?
The InChIKey is GMVIZHAHPIZDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2.ClHO4/c1-19(2,3)16-12-14(13-17(23-16)20(4,5)6)18(22)21-15-10-8-7-9-11-15;2-1(3,4)5/h7-13H,1-6H3;(H,2,3,4,5).
What are the key properties of 2,6-ditert-butyl-N-phenylpyrylium-4-carboxamide perchlorate?
2,6-ditert-butyl-N-phenylpyrylium-4-carboxamide perchlorate has a molecular weight of 411.88 g/mol, XLogP of 0.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-N-phenylpyrylium-4-carboxamide perchlorate is sourced from PubChem (CID 2751521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).