bis(4-tert-butylphenyl)-diphenyl-λ4-sulfane

C32H36S — CID 130316907

IUPACbis(4-tert-butylphenyl)-diphenyl-λ4-sulfane
SMILESCC(C)(C)c1ccc(S(c2ccccc2)(c2ccccc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C32H36S/c1-31(2,3)25-17-21-29(22-18-25)33(27-13-9-7-10-14-27,28-15-11-8-12-16-28)30-23-19-26(20-24-30)32(4,5)6/h7-24H,1-6H3
InChIKeyPSWPBQRLGINOBT-UHFFFAOYSA-N
MW452.71 g/mol
LogP9.62
Rot. Bonds4

About bis(4-tert-butylphenyl)-diphenyl-λ4-sulfane

bis(4-tert-butylphenyl)-diphenyl-λ4-sulfane (PubChem CID 130316907) has the molecular formula C32H36S and a molecular weight of 452.71 g/mol. Its IUPAC name is bis(4-tert-butylphenyl)-diphenyl-λ4-sulfane.

Molecular Properties

Compound Namebis(4-tert-butylphenyl)-diphenyl-λ4-sulfane
PubChem CID130316907
Molecular FormulaC32H36S
Molecular Weight452.71 g/mol
Exact Mass452.25
IUPAC Namebis(4-tert-butylphenyl)-diphenyl-λ4-sulfane
SMILESCC(C)(C)c1ccc(S(c2ccccc2)(c2ccccc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C32H36S/c1-31(2,3)25-17-21-29(22-18-25)33(27-13-9-7-10-14-27,28-15-11-8-12-16-28)30-23-19-26(20-24-30)32(4,5)6/h7-24H,1-6H3
InChIKeyPSWPBQRLGINOBT-UHFFFAOYSA-N
XLogP9.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.71
LogP ≤ 59.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of bis(4-tert-butylphenyl)-diphenyl-λ4-sulfane?
The IUPAC name of bis(4-tert-butylphenyl)-diphenyl-λ4-sulfane (CID 130316907) is bis(4-tert-butylphenyl)-diphenyl-λ4-sulfane.
What is the SMILES notation for bis(4-tert-butylphenyl)-diphenyl-λ4-sulfane?
The canonical SMILES for bis(4-tert-butylphenyl)-diphenyl-λ4-sulfane is CC(C)(C)c1ccc(S(c2ccccc2)(c2ccccc2)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of bis(4-tert-butylphenyl)-diphenyl-λ4-sulfane?
The InChIKey is PSWPBQRLGINOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36S/c1-31(2,3)25-17-21-29(22-18-25)33(27-13-9-7-10-14-27,28-15-11-8-12-16-28)30-23-19-26(20-24-30)32(4,5)6/h7-24H,1-6H3.
What are the key properties of bis(4-tert-butylphenyl)-diphenyl-λ4-sulfane?
bis(4-tert-butylphenyl)-diphenyl-λ4-sulfane has a molecular weight of 452.71 g/mol, XLogP of 9.62, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-tert-butylphenyl)-diphenyl-λ4-sulfane is sourced from PubChem (CID 130316907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).