2,6-ditert-butyl-4-(2,6-ditert-butylthiopyrylium-4-yl)pyridine tetrafluoroborate

C26H40BF4NS — CID 45045044

IUPAC2,6-ditert-butyl-4-(2,6-ditert-butylthiopyrylium-4-yl)pyridine tetrafluoroborate
SMILESCC(C)(C)c1cc(-c2cc(C(C)(C)C)[s+]c(C(C)(C)C)c2)cc(C(C)(C)C)n1.F[B-](F)(F)F
InChIInChI=1S/C26H40NS.BF4/c1-23(2,3)19-13-17(14-20(27-19)24(4,5)6)18-15-21(25(7,8)9)28-22(16-18)26(10,11)12;2-1(3,4)5/h13-16H,1-12H3;/q+1;-1
InChIKeyVKEWITWEGMSEFK-UHFFFAOYSA-N
MW485.48 g/mol
LogP9.58
Rot. Bonds1

About 2,6-ditert-butyl-4-(2,6-ditert-butylthiopyrylium-4-yl)pyridine tetrafluoroborate

2,6-ditert-butyl-4-(2,6-ditert-butylthiopyrylium-4-yl)pyridine tetrafluoroborate (PubChem CID 45045044) has the molecular formula C26H40BF4NS and a molecular weight of 485.48 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-(2,6-ditert-butylthiopyrylium-4-yl)pyridine tetrafluoroborate.

Molecular Properties

Compound Name2,6-ditert-butyl-4-(2,6-ditert-butylthiopyrylium-4-yl)pyridine tetrafluoroborate
PubChem CID45045044
Molecular FormulaC26H40BF4NS
Molecular Weight485.48 g/mol
Exact Mass485.29
IUPAC Name2,6-ditert-butyl-4-(2,6-ditert-butylthiopyrylium-4-yl)pyridine tetrafluoroborate
SMILESCC(C)(C)c1cc(-c2cc(C(C)(C)C)[s+]c(C(C)(C)C)c2)cc(C(C)(C)C)n1.F[B-](F)(F)F
InChIInChI=1S/C26H40NS.BF4/c1-23(2,3)19-13-17(14-20(27-19)24(4,5)6)18-15-21(25(7,8)9)28-22(16-18)26(10,11)12;2-1(3,4)5/h13-16H,1-12H3;/q+1;-1
InChIKeyVKEWITWEGMSEFK-UHFFFAOYSA-N
XLogP9.58
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.48
LogP ≤ 59.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,6-ditert-butyl-4-(2,6-ditert-butylthiopyrylium-4-yl)pyridine tetrafluoroborate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-(2,6-ditert-butylthiopyrylium-4-yl)pyridine tetrafluoroborate?
The IUPAC name of 2,6-ditert-butyl-4-(2,6-ditert-butylthiopyrylium-4-yl)pyridine tetrafluoroborate (CID 45045044) is 2,6-ditert-butyl-4-(2,6-ditert-butylthiopyrylium-4-yl)pyridine tetrafluoroborate.
What is the SMILES notation for 2,6-ditert-butyl-4-(2,6-ditert-butylthiopyrylium-4-yl)pyridine tetrafluoroborate?
The canonical SMILES for 2,6-ditert-butyl-4-(2,6-ditert-butylthiopyrylium-4-yl)pyridine tetrafluoroborate is CC(C)(C)c1cc(-c2cc(C(C)(C)C)[s+]c(C(C)(C)C)c2)cc(C(C)(C)C)n1.F[B-](F)(F)F.
What is the InChIKey of 2,6-ditert-butyl-4-(2,6-ditert-butylthiopyrylium-4-yl)pyridine tetrafluoroborate?
The InChIKey is VKEWITWEGMSEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40NS.BF4/c1-23(2,3)19-13-17(14-20(27-19)24(4,5)6)18-15-21(25(7,8)9)28-22(16-18)26(10,11)12;2-1(3,4)5/h13-16H,1-12H3;/q+1;-1.
What are the key properties of 2,6-ditert-butyl-4-(2,6-ditert-butylthiopyrylium-4-yl)pyridine tetrafluoroborate?
2,6-ditert-butyl-4-(2,6-ditert-butylthiopyrylium-4-yl)pyridine tetrafluoroborate has a molecular weight of 485.48 g/mol, XLogP of 9.58, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-(2,6-ditert-butylthiopyrylium-4-yl)pyridine tetrafluoroborate is sourced from PubChem (CID 45045044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).