1,3,5-tris[(E)-2-(4-tert-butylsulfanylphenyl)ethenyl]benzene

C42H48S3 — CID 11006794

IUPAC1,3,5-tris[(E)-2-(4-tert-butylsulfanylphenyl)ethenyl]benzene
SMILESCC(C)(C)Sc1ccc(/C=C/c2cc(/C=C/c3ccc(SC(C)(C)C)cc3)cc(/C=C/c3ccc(SC(C)(C)C)cc3)c2)cc1
InChIInChI=1S/C42H48S3/c1-40(2,3)43-37-22-16-31(17-23-37)10-13-34-28-35(14-11-32-18-24-38(25-19-32)44-41(4,5)6)30-36(29-34)15-12-33-20-26-39(27-21-33)45-42(7,8)9/h10-30H,1-9H3/b13-10+,14-11+,15-12+
InChIKeyWZQCUYPBYOFCBB-DZURWXOBSA-N
MW649.05 g/mol
LogP13.87
Rot. Bonds9

About 1,3,5-tris[(E)-2-(4-tert-butylsulfanylphenyl)ethenyl]benzene

1,3,5-tris[(E)-2-(4-tert-butylsulfanylphenyl)ethenyl]benzene (PubChem CID 11006794) has the molecular formula C42H48S3 and a molecular weight of 649.05 g/mol. Its IUPAC name is 1,3,5-tris[(E)-2-(4-tert-butylsulfanylphenyl)ethenyl]benzene.

Molecular Properties

Compound Name1,3,5-tris[(E)-2-(4-tert-butylsulfanylphenyl)ethenyl]benzene
PubChem CID11006794
Molecular FormulaC42H48S3
Molecular Weight649.05 g/mol
Exact Mass648.29
IUPAC Name1,3,5-tris[(E)-2-(4-tert-butylsulfanylphenyl)ethenyl]benzene
SMILESCC(C)(C)Sc1ccc(/C=C/c2cc(/C=C/c3ccc(SC(C)(C)C)cc3)cc(/C=C/c3ccc(SC(C)(C)C)cc3)c2)cc1
InChIInChI=1S/C42H48S3/c1-40(2,3)43-37-22-16-31(17-23-37)10-13-34-28-35(14-11-32-18-24-38(25-19-32)44-41(4,5)6)30-36(29-34)15-12-33-20-26-39(27-21-33)45-42(7,8)9/h10-30H,1-9H3/b13-10+,14-11+,15-12+
InChIKeyWZQCUYPBYOFCBB-DZURWXOBSA-N
XLogP13.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.05
LogP ≤ 513.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris[(E)-2-(4-tert-butylsulfanylphenyl)ethenyl]benzene?
The IUPAC name of 1,3,5-tris[(E)-2-(4-tert-butylsulfanylphenyl)ethenyl]benzene (CID 11006794) is 1,3,5-tris[(E)-2-(4-tert-butylsulfanylphenyl)ethenyl]benzene.
What is the SMILES notation for 1,3,5-tris[(E)-2-(4-tert-butylsulfanylphenyl)ethenyl]benzene?
The canonical SMILES for 1,3,5-tris[(E)-2-(4-tert-butylsulfanylphenyl)ethenyl]benzene is CC(C)(C)Sc1ccc(/C=C/c2cc(/C=C/c3ccc(SC(C)(C)C)cc3)cc(/C=C/c3ccc(SC(C)(C)C)cc3)c2)cc1.
What is the InChIKey of 1,3,5-tris[(E)-2-(4-tert-butylsulfanylphenyl)ethenyl]benzene?
The InChIKey is WZQCUYPBYOFCBB-DZURWXOBSA-N. The full InChI is InChI=1S/C42H48S3/c1-40(2,3)43-37-22-16-31(17-23-37)10-13-34-28-35(14-11-32-18-24-38(25-19-32)44-41(4,5)6)30-36(29-34)15-12-33-20-26-39(27-21-33)45-42(7,8)9/h10-30H,1-9H3/b13-10+,14-11+,15-12+.
What are the key properties of 1,3,5-tris[(E)-2-(4-tert-butylsulfanylphenyl)ethenyl]benzene?
1,3,5-tris[(E)-2-(4-tert-butylsulfanylphenyl)ethenyl]benzene has a molecular weight of 649.05 g/mol, XLogP of 13.87, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris[(E)-2-(4-tert-butylsulfanylphenyl)ethenyl]benzene is sourced from PubChem (CID 11006794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).