4-(4-tert-butyl-2-methylphenyl)pyridine;(4-tert-butyl-2-methylphenyl) trifluoromethanesulfonate;pyridin-4-ylboronic acid

C33H40BF3N2O5S — CID 160559696

IUPAC4-(4-tert-butyl-2-methylphenyl)pyridine;(4-tert-butyl-2-methylphenyl) trifluoromethanesulfonate;pyridin-4-ylboronic acid
SMILESCc1cc(C(C)(C)C)ccc1-c1ccncc1.Cc1cc(C(C)(C)C)ccc1OS(=O)(=O)C(F)(F)F.OB(O)c1ccncc1
InChIInChI=1S/C16H19N.C12H15F3O3S.C5H6BNO2/c1-12-11-14(16(2,3)4)5-6-15(12)13-7-9-17-10-8-13;1-8-7-9(11(2,3)4)5-6-10(8)18-19(16,17)12(13,14)15;8-6(9)5-1-3-7-4-2-5/h5-11H,1-4H3;5-7H,1-4H3;1-4,8-9H
InChIKeyQZDHLWPAIHXMBL-UHFFFAOYSA-N
MW644.57 g/mol
LogP6.64
Rot. Bonds4

About 4-(4-tert-butyl-2-methylphenyl)pyridine;(4-tert-butyl-2-methylphenyl) trifluoromethanesulfonate;pyridin-4-ylboronic acid

4-(4-tert-butyl-2-methylphenyl)pyridine;(4-tert-butyl-2-methylphenyl) trifluoromethanesulfonate;pyridin-4-ylboronic acid (PubChem CID 160559696) has the molecular formula C33H40BF3N2O5S and a molecular weight of 644.57 g/mol. Its IUPAC name is 4-(4-tert-butyl-2-methylphenyl)pyridine;(4-tert-butyl-2-methylphenyl) trifluoromethanesulfonate;pyridin-4-ylboronic acid.

Molecular Properties

Compound Name4-(4-tert-butyl-2-methylphenyl)pyridine;(4-tert-butyl-2-methylphenyl) trifluoromethanesulfonate;pyridin-4-ylboronic acid
PubChem CID160559696
Molecular FormulaC33H40BF3N2O5S
Molecular Weight644.57 g/mol
Exact Mass644.27
IUPAC Name4-(4-tert-butyl-2-methylphenyl)pyridine;(4-tert-butyl-2-methylphenyl) trifluoromethanesulfonate;pyridin-4-ylboronic acid
SMILESCc1cc(C(C)(C)C)ccc1-c1ccncc1.Cc1cc(C(C)(C)C)ccc1OS(=O)(=O)C(F)(F)F.OB(O)c1ccncc1
InChIInChI=1S/C16H19N.C12H15F3O3S.C5H6BNO2/c1-12-11-14(16(2,3)4)5-6-15(12)13-7-9-17-10-8-13;1-8-7-9(11(2,3)4)5-6-10(8)18-19(16,17)12(13,14)15;8-6(9)5-1-3-7-4-2-5/h5-11H,1-4H3;5-7H,1-4H3;1-4,8-9H
InChIKeyQZDHLWPAIHXMBL-UHFFFAOYSA-N
XLogP6.64
TPSA109.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.57
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butyl-2-methylphenyl)pyridine;(4-tert-butyl-2-methylphenyl) trifluoromethanesulfonate;pyridin-4-ylboronic acid?
The IUPAC name of 4-(4-tert-butyl-2-methylphenyl)pyridine;(4-tert-butyl-2-methylphenyl) trifluoromethanesulfonate;pyridin-4-ylboronic acid (CID 160559696) is 4-(4-tert-butyl-2-methylphenyl)pyridine;(4-tert-butyl-2-methylphenyl) trifluoromethanesulfonate;pyridin-4-ylboronic acid.
What is the SMILES notation for 4-(4-tert-butyl-2-methylphenyl)pyridine;(4-tert-butyl-2-methylphenyl) trifluoromethanesulfonate;pyridin-4-ylboronic acid?
The canonical SMILES for 4-(4-tert-butyl-2-methylphenyl)pyridine;(4-tert-butyl-2-methylphenyl) trifluoromethanesulfonate;pyridin-4-ylboronic acid is Cc1cc(C(C)(C)C)ccc1-c1ccncc1.Cc1cc(C(C)(C)C)ccc1OS(=O)(=O)C(F)(F)F.OB(O)c1ccncc1.
What is the InChIKey of 4-(4-tert-butyl-2-methylphenyl)pyridine;(4-tert-butyl-2-methylphenyl) trifluoromethanesulfonate;pyridin-4-ylboronic acid?
The InChIKey is QZDHLWPAIHXMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N.C12H15F3O3S.C5H6BNO2/c1-12-11-14(16(2,3)4)5-6-15(12)13-7-9-17-10-8-13;1-8-7-9(11(2,3)4)5-6-10(8)18-19(16,17)12(13,14)15;8-6(9)5-1-3-7-4-2-5/h5-11H,1-4H3;5-7H,1-4H3;1-4,8-9H.
What are the key properties of 4-(4-tert-butyl-2-methylphenyl)pyridine;(4-tert-butyl-2-methylphenyl) trifluoromethanesulfonate;pyridin-4-ylboronic acid?
4-(4-tert-butyl-2-methylphenyl)pyridine;(4-tert-butyl-2-methylphenyl) trifluoromethanesulfonate;pyridin-4-ylboronic acid has a molecular weight of 644.57 g/mol, XLogP of 6.64, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butyl-2-methylphenyl)pyridine;(4-tert-butyl-2-methylphenyl) trifluoromethanesulfonate;pyridin-4-ylboronic acid is sourced from PubChem (CID 160559696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).