2,6-ditert-butyl-4-[(E)-3-(2,6-ditert-butylpyran-4-ylidene)prop-1-enyl]pyrylium perchlorate

C29H43ClO6 — CID 14099721

IUPAC2,6-ditert-butyl-4-[(E)-3-(2,6-ditert-butylpyran-4-ylidene)prop-1-enyl]pyrylium perchlorate
SMILESCC(C)(C)C1=CC(=C/C=C/c2cc(C(C)(C)C)[o+]c(C(C)(C)C)c2)C=C(C(C)(C)C)O1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C29H43O2.ClHO4/c1-26(2,3)22-16-20(17-23(30-22)27(4,5)6)14-13-15-21-18-24(28(7,8)9)31-25(19-21)29(10,11)12;2-1(3,4)5/h13-19H,1-12H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyKMANXGPAKDBFMC-UHFFFAOYSA-M
MW523.11 g/mol
LogP4.23
Rot. Bonds2

About 2,6-ditert-butyl-4-[(E)-3-(2,6-ditert-butylpyran-4-ylidene)prop-1-enyl]pyrylium perchlorate

2,6-ditert-butyl-4-[(E)-3-(2,6-ditert-butylpyran-4-ylidene)prop-1-enyl]pyrylium perchlorate (PubChem CID 14099721) has the molecular formula C29H43ClO6 and a molecular weight of 523.11 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(E)-3-(2,6-ditert-butylpyran-4-ylidene)prop-1-enyl]pyrylium perchlorate.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(E)-3-(2,6-ditert-butylpyran-4-ylidene)prop-1-enyl]pyrylium perchlorate
PubChem CID14099721
Molecular FormulaC29H43ClO6
Molecular Weight523.11 g/mol
Exact Mass522.27
IUPAC Name2,6-ditert-butyl-4-[(E)-3-(2,6-ditert-butylpyran-4-ylidene)prop-1-enyl]pyrylium perchlorate
SMILESCC(C)(C)C1=CC(=C/C=C/c2cc(C(C)(C)C)[o+]c(C(C)(C)C)c2)C=C(C(C)(C)C)O1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C29H43O2.ClHO4/c1-26(2,3)22-16-20(17-23(30-22)27(4,5)6)14-13-15-21-18-24(28(7,8)9)31-25(19-21)29(10,11)12;2-1(3,4)5/h13-19H,1-12H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyKMANXGPAKDBFMC-UHFFFAOYSA-M
XLogP4.23
TPSA112.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.11
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(E)-3-(2,6-ditert-butylpyran-4-ylidene)prop-1-enyl]pyrylium perchlorate?
The IUPAC name of 2,6-ditert-butyl-4-[(E)-3-(2,6-ditert-butylpyran-4-ylidene)prop-1-enyl]pyrylium perchlorate (CID 14099721) is 2,6-ditert-butyl-4-[(E)-3-(2,6-ditert-butylpyran-4-ylidene)prop-1-enyl]pyrylium perchlorate.
What is the SMILES notation for 2,6-ditert-butyl-4-[(E)-3-(2,6-ditert-butylpyran-4-ylidene)prop-1-enyl]pyrylium perchlorate?
The canonical SMILES for 2,6-ditert-butyl-4-[(E)-3-(2,6-ditert-butylpyran-4-ylidene)prop-1-enyl]pyrylium perchlorate is CC(C)(C)C1=CC(=C/C=C/c2cc(C(C)(C)C)[o+]c(C(C)(C)C)c2)C=C(C(C)(C)C)O1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 2,6-ditert-butyl-4-[(E)-3-(2,6-ditert-butylpyran-4-ylidene)prop-1-enyl]pyrylium perchlorate?
The InChIKey is KMANXGPAKDBFMC-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H43O2.ClHO4/c1-26(2,3)22-16-20(17-23(30-22)27(4,5)6)14-13-15-21-18-24(28(7,8)9)31-25(19-21)29(10,11)12;2-1(3,4)5/h13-19H,1-12H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 2,6-ditert-butyl-4-[(E)-3-(2,6-ditert-butylpyran-4-ylidene)prop-1-enyl]pyrylium perchlorate?
2,6-ditert-butyl-4-[(E)-3-(2,6-ditert-butylpyran-4-ylidene)prop-1-enyl]pyrylium perchlorate has a molecular weight of 523.11 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[(E)-3-(2,6-ditert-butylpyran-4-ylidene)prop-1-enyl]pyrylium perchlorate is sourced from PubChem (CID 14099721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).