dodecakis(2,6-ditert-butyl-4-methylpyrylium);tetraborate

C168H276B4O24 — CID 171396635

IUPACdodecakis(2,6-ditert-butyl-4-methylpyrylium);tetraborate
SMILESCc1cc(C(C)(C)C)[o+]c(C(C)(C)C)c1.Cc1cc(C(C)(C)C)[o+]c(C(C)(C)C)c1.Cc1cc(C(C)(C)C)[o+]c(C(C)(C)C)c1.Cc1cc(C(C)(C)C)[o+]c(C(C)(C)C)c1.Cc1cc(C(C)(C)C)[o+]c(C(C)(C)C)c1.Cc1cc(C(C)(C)C)[o+]c(C(C)(C)C)c1.Cc1cc(C(C)(C)C)[o+]c(C(C)(C)C)c1.Cc1cc(C(C)(C)C)[o+]c(C(C)(C)C)c1.Cc1cc(C(C)(C)C)[o+]c(C(C)(C)C)c1.Cc1cc(C(C)(C)C)[o+]c(C(C)(C)C)c1.Cc1cc(C(C)(C)C)[o+]c(C(C)(C)C)c1.Cc1cc(C(C)(C)C)[o+]c(C(C)(C)C)c1.[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-]
InChIInChI=1S/12C14H23O.4BO3/c12*1-10-8-11(13(2,3)4)15-12(9-10)14(5,6)7;4*2-1(3)4/h12*8-9H,1-7H3;;;;/q12*+1;4*-3
InChIKeyANIFGGFNTPNZKK-UHFFFAOYSA-N
MW2723.28 g/mol
LogP37.78
Rot. Bonds

About dodecakis(2,6-ditert-butyl-4-methylpyrylium);tetraborate

dodecakis(2,6-ditert-butyl-4-methylpyrylium);tetraborate (PubChem CID 171396635) has the molecular formula C168H276B4O24 and a molecular weight of 2723.28 g/mol. Its IUPAC name is dodecakis(2,6-ditert-butyl-4-methylpyrylium);tetraborate.

Molecular Properties

Compound Namedodecakis(2,6-ditert-butyl-4-methylpyrylium);tetraborate
PubChem CID171396635
Molecular FormulaC168H276B4O24
Molecular Weight2723.28 g/mol
Exact Mass2722.07
IUPAC Namedodecakis(2,6-ditert-butyl-4-methylpyrylium);tetraborate
SMILESCc1cc(C(C)(C)C)[o+]c(C(C)(C)C)c1.Cc1cc(C(C)(C)C)[o+]c(C(C)(C)C)c1.Cc1cc(C(C)(C)C)[o+]c(C(C)(C)C)c1.Cc1cc(C(C)(C)C)[o+]c(C(C)(C)C)c1.Cc1cc(C(C)(C)C)[o+]c(C(C)(C)C)c1.Cc1cc(C(C)(C)C)[o+]c(C(C)(C)C)c1.Cc1cc(C(C)(C)C)[o+]c(C(C)(C)C)c1.Cc1cc(C(C)(C)C)[o+]c(C(C)(C)C)c1.Cc1cc(C(C)(C)C)[o+]c(C(C)(C)C)c1.Cc1cc(C(C)(C)C)[o+]c(C(C)(C)C)c1.Cc1cc(C(C)(C)C)[o+]c(C(C)(C)C)c1.Cc1cc(C(C)(C)C)[o+]c(C(C)(C)C)c1.[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-]
InChIInChI=1S/12C14H23O.4BO3/c12*1-10-8-11(13(2,3)4)15-12(9-10)14(5,6)7;4*2-1(3)4/h12*8-9H,1-7H3;;;;/q12*+1;4*-3
InChIKeyANIFGGFNTPNZKK-UHFFFAOYSA-N
XLogP37.78
TPSA412.32 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms196
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002723.28
LogP ≤ 537.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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 dodecakis(2,6-ditert-butyl-4-methylpyrylium);tetraborate?
The IUPAC name of dodecakis(2,6-ditert-butyl-4-methylpyrylium);tetraborate (CID 171396635) is dodecakis(2,6-ditert-butyl-4-methylpyrylium);tetraborate.
What is the SMILES notation for dodecakis(2,6-ditert-butyl-4-methylpyrylium);tetraborate?
The canonical SMILES for dodecakis(2,6-ditert-butyl-4-methylpyrylium);tetraborate is Cc1cc(C(C)(C)C)[o+]c(C(C)(C)C)c1.Cc1cc(C(C)(C)C)[o+]c(C(C)(C)C)c1.Cc1cc(C(C)(C)C)[o+]c(C(C)(C)C)c1.Cc1cc(C(C)(C)C)[o+]c(C(C)(C)C)c1.Cc1cc(C(C)(C)C)[o+]c(C(C)(C)C)c1.Cc1cc(C(C)(C)C)[o+]c(C(C)(C)C)c1.Cc1cc(C(C)(C)C)[o+]c(C(C)(C)C)c1.Cc1cc(C(C)(C)C)[o+]c(C(C)(C)C)c1.Cc1cc(C(C)(C)C)[o+]c(C(C)(C)C)c1.Cc1cc(C(C)(C)C)[o+]c(C(C)(C)C)c1.Cc1cc(C(C)(C)C)[o+]c(C(C)(C)C)c1.Cc1cc(C(C)(C)C)[o+]c(C(C)(C)C)c1.[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].
What is the InChIKey of dodecakis(2,6-ditert-butyl-4-methylpyrylium);tetraborate?
The InChIKey is ANIFGGFNTPNZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/12C14H23O.4BO3/c12*1-10-8-11(13(2,3)4)15-12(9-10)14(5,6)7;4*2-1(3)4/h12*8-9H,1-7H3;;;;/q12*+1;4*-3.
What are the key properties of dodecakis(2,6-ditert-butyl-4-methylpyrylium);tetraborate?
dodecakis(2,6-ditert-butyl-4-methylpyrylium);tetraborate has a molecular weight of 2723.28 g/mol, XLogP of 37.78, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dodecakis(2,6-ditert-butyl-4-methylpyrylium);tetraborate is sourced from PubChem (CID 171396635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).