2,6-ditert-butyl-4-[3-(2,6-ditert-butyltelluropyran-4-ylidene)prop-1-enyl]pyrylium chloride

C29H43ClOTe — CID 173390032

IUPAC2,6-ditert-butyl-4-[3-(2,6-ditert-butyltelluropyran-4-ylidene)prop-1-enyl]pyrylium chloride
SMILESCC(C)(C)C1=CC(=CC=Cc2cc(C(C)(C)C)[o+]c(C(C)(C)C)c2)C=C(C(C)(C)C)[Te]1.[Cl-]
InChIInChI=1S/C29H43OTe.ClH/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;/h13-19H,1-12H3;1H/q+1;/p-1
InChIKeyQBUMPHSFGIHMMK-UHFFFAOYSA-M
MW570.72 g/mol
LogP5.68
Rot. Bonds2

About 2,6-ditert-butyl-4-[3-(2,6-ditert-butyltelluropyran-4-ylidene)prop-1-enyl]pyrylium chloride

2,6-ditert-butyl-4-[3-(2,6-ditert-butyltelluropyran-4-ylidene)prop-1-enyl]pyrylium chloride (PubChem CID 173390032) has the molecular formula C29H43ClOTe and a molecular weight of 570.72 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[3-(2,6-ditert-butyltelluropyran-4-ylidene)prop-1-enyl]pyrylium chloride.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[3-(2,6-ditert-butyltelluropyran-4-ylidene)prop-1-enyl]pyrylium chloride
PubChem CID173390032
Molecular FormulaC29H43ClOTe
Molecular Weight570.72 g/mol
Exact Mass572.21
IUPAC Name2,6-ditert-butyl-4-[3-(2,6-ditert-butyltelluropyran-4-ylidene)prop-1-enyl]pyrylium chloride
SMILESCC(C)(C)C1=CC(=CC=Cc2cc(C(C)(C)C)[o+]c(C(C)(C)C)c2)C=C(C(C)(C)C)[Te]1.[Cl-]
InChIInChI=1S/C29H43OTe.ClH/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;/h13-19H,1-12H3;1H/q+1;/p-1
InChIKeyQBUMPHSFGIHMMK-UHFFFAOYSA-M
XLogP5.68
TPSA11.30 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.72
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-[3-(2,6-ditert-butyltelluropyran-4-ylidene)prop-1-enyl]pyrylium chloride?
The IUPAC name of 2,6-ditert-butyl-4-[3-(2,6-ditert-butyltelluropyran-4-ylidene)prop-1-enyl]pyrylium chloride (CID 173390032) is 2,6-ditert-butyl-4-[3-(2,6-ditert-butyltelluropyran-4-ylidene)prop-1-enyl]pyrylium chloride.
What is the SMILES notation for 2,6-ditert-butyl-4-[3-(2,6-ditert-butyltelluropyran-4-ylidene)prop-1-enyl]pyrylium chloride?
The canonical SMILES for 2,6-ditert-butyl-4-[3-(2,6-ditert-butyltelluropyran-4-ylidene)prop-1-enyl]pyrylium chloride is CC(C)(C)C1=CC(=CC=Cc2cc(C(C)(C)C)[o+]c(C(C)(C)C)c2)C=C(C(C)(C)C)[Te]1.[Cl-].
What is the InChIKey of 2,6-ditert-butyl-4-[3-(2,6-ditert-butyltelluropyran-4-ylidene)prop-1-enyl]pyrylium chloride?
The InChIKey is QBUMPHSFGIHMMK-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H43OTe.ClH/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;/h13-19H,1-12H3;1H/q+1;/p-1.
What are the key properties of 2,6-ditert-butyl-4-[3-(2,6-ditert-butyltelluropyran-4-ylidene)prop-1-enyl]pyrylium chloride?
2,6-ditert-butyl-4-[3-(2,6-ditert-butyltelluropyran-4-ylidene)prop-1-enyl]pyrylium chloride has a molecular weight of 570.72 g/mol, XLogP of 5.68, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[3-(2,6-ditert-butyltelluropyran-4-ylidene)prop-1-enyl]pyrylium chloride is sourced from PubChem (CID 173390032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).