3,4-diphenyl-6-(4-phenylphenyl)pyran-2-thione

C29H20OS — CID 71379689

IUPAC3,4-diphenyl-6-(4-phenylphenyl)pyran-2-thione
SMILESS=c1oc(-c2ccc(-c3ccccc3)cc2)cc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C29H20OS/c31-29-28(25-14-8-3-9-15-25)26(23-12-6-2-7-13-23)20-27(30-29)24-18-16-22(17-19-24)21-10-4-1-5-11-21/h1-20H
InChIKeyTYLFXFKIXFMXHH-UHFFFAOYSA-N
MW416.55 g/mol
LogP8.68
Rot. Bonds4

About 3,4-diphenyl-6-(4-phenylphenyl)pyran-2-thione

3,4-diphenyl-6-(4-phenylphenyl)pyran-2-thione (PubChem CID 71379689) has the molecular formula C29H20OS and a molecular weight of 416.55 g/mol. Its IUPAC name is 3,4-diphenyl-6-(4-phenylphenyl)pyran-2-thione.

Molecular Properties

Compound Name3,4-diphenyl-6-(4-phenylphenyl)pyran-2-thione
PubChem CID71379689
Molecular FormulaC29H20OS
Molecular Weight416.55 g/mol
Exact Mass416.12
IUPAC Name3,4-diphenyl-6-(4-phenylphenyl)pyran-2-thione
SMILESS=c1oc(-c2ccc(-c3ccccc3)cc2)cc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C29H20OS/c31-29-28(25-14-8-3-9-15-25)26(23-12-6-2-7-13-23)20-27(30-29)24-18-16-22(17-19-24)21-10-4-1-5-11-21/h1-20H
InChIKeyTYLFXFKIXFMXHH-UHFFFAOYSA-N
XLogP8.68
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.55
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-diphenyl-6-(4-phenylphenyl)pyran-2-thione?
The IUPAC name of 3,4-diphenyl-6-(4-phenylphenyl)pyran-2-thione (CID 71379689) is 3,4-diphenyl-6-(4-phenylphenyl)pyran-2-thione.
What is the SMILES notation for 3,4-diphenyl-6-(4-phenylphenyl)pyran-2-thione?
The canonical SMILES for 3,4-diphenyl-6-(4-phenylphenyl)pyran-2-thione is S=c1oc(-c2ccc(-c3ccccc3)cc2)cc(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 3,4-diphenyl-6-(4-phenylphenyl)pyran-2-thione?
The InChIKey is TYLFXFKIXFMXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20OS/c31-29-28(25-14-8-3-9-15-25)26(23-12-6-2-7-13-23)20-27(30-29)24-18-16-22(17-19-24)21-10-4-1-5-11-21/h1-20H.
What are the key properties of 3,4-diphenyl-6-(4-phenylphenyl)pyran-2-thione?
3,4-diphenyl-6-(4-phenylphenyl)pyran-2-thione has a molecular weight of 416.55 g/mol, XLogP of 8.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diphenyl-6-(4-phenylphenyl)pyran-2-thione is sourced from PubChem (CID 71379689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).