2,6-ditert-butyl-4-(4-methoxyphenyl)pyrylium tetrafluoroborate

C20H27BF4O2 — CID 10000195

IUPAC2,6-ditert-butyl-4-(4-methoxyphenyl)pyrylium tetrafluoroborate
SMILESCOc1ccc(-c2cc(C(C)(C)C)[o+]c(C(C)(C)C)c2)cc1.F[B-](F)(F)F
InChIInChI=1S/C20H27O2.BF4/c1-19(2,3)17-12-15(13-18(22-17)20(4,5)6)14-8-10-16(21-7)11-9-14;2-1(3,4)5/h8-13H,1-7H3;/q+1;-1
InChIKeyJASZYZRAMAEZPW-UHFFFAOYSA-N
MW386.24 g/mol
LogP7.13
Rot. Bonds2

About 2,6-ditert-butyl-4-(4-methoxyphenyl)pyrylium tetrafluoroborate

2,6-ditert-butyl-4-(4-methoxyphenyl)pyrylium tetrafluoroborate (PubChem CID 10000195) has the molecular formula C20H27BF4O2 and a molecular weight of 386.24 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-(4-methoxyphenyl)pyrylium tetrafluoroborate.

Molecular Properties

Compound Name2,6-ditert-butyl-4-(4-methoxyphenyl)pyrylium tetrafluoroborate
PubChem CID10000195
Molecular FormulaC20H27BF4O2
Molecular Weight386.24 g/mol
Exact Mass386.20
IUPAC Name2,6-ditert-butyl-4-(4-methoxyphenyl)pyrylium tetrafluoroborate
SMILESCOc1ccc(-c2cc(C(C)(C)C)[o+]c(C(C)(C)C)c2)cc1.F[B-](F)(F)F
InChIInChI=1S/C20H27O2.BF4/c1-19(2,3)17-12-15(13-18(22-17)20(4,5)6)14-8-10-16(21-7)11-9-14;2-1(3,4)5/h8-13H,1-7H3;/q+1;-1
InChIKeyJASZYZRAMAEZPW-UHFFFAOYSA-N
XLogP7.13
TPSA20.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.24
LogP ≤ 57.13
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-(4-methoxyphenyl)pyrylium tetrafluoroborate?
The IUPAC name of 2,6-ditert-butyl-4-(4-methoxyphenyl)pyrylium tetrafluoroborate (CID 10000195) is 2,6-ditert-butyl-4-(4-methoxyphenyl)pyrylium tetrafluoroborate.
What is the SMILES notation for 2,6-ditert-butyl-4-(4-methoxyphenyl)pyrylium tetrafluoroborate?
The canonical SMILES for 2,6-ditert-butyl-4-(4-methoxyphenyl)pyrylium tetrafluoroborate is COc1ccc(-c2cc(C(C)(C)C)[o+]c(C(C)(C)C)c2)cc1.F[B-](F)(F)F.
What is the InChIKey of 2,6-ditert-butyl-4-(4-methoxyphenyl)pyrylium tetrafluoroborate?
The InChIKey is JASZYZRAMAEZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27O2.BF4/c1-19(2,3)17-12-15(13-18(22-17)20(4,5)6)14-8-10-16(21-7)11-9-14;2-1(3,4)5/h8-13H,1-7H3;/q+1;-1.
What are the key properties of 2,6-ditert-butyl-4-(4-methoxyphenyl)pyrylium tetrafluoroborate?
2,6-ditert-butyl-4-(4-methoxyphenyl)pyrylium tetrafluoroborate has a molecular weight of 386.24 g/mol, XLogP of 7.13, 2 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-(4-methoxyphenyl)pyrylium tetrafluoroborate is sourced from PubChem (CID 10000195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).