4,4-bis(4-methoxyphenyl)-5,5-diphenyl-1,3-dithiolane

C29H26O2S2 — CID 13067855

IUPAC4,4-bis(4-methoxyphenyl)-5,5-diphenyl-1,3-dithiolane
SMILESCOc1ccc(C2(c3ccc(OC)cc3)SCSC2(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H26O2S2/c1-30-26-17-13-24(14-18-26)29(25-15-19-27(31-2)20-16-25)28(32-21-33-29,22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-20H,21H2,1-2H3
InChIKeySXWHGPYXRZQZBV-UHFFFAOYSA-N
MW470.66 g/mol
LogP7.33
Rot. Bonds6

About 4,4-bis(4-methoxyphenyl)-5,5-diphenyl-1,3-dithiolane

4,4-bis(4-methoxyphenyl)-5,5-diphenyl-1,3-dithiolane (PubChem CID 13067855) has the molecular formula C29H26O2S2 and a molecular weight of 470.66 g/mol. Its IUPAC name is 4,4-bis(4-methoxyphenyl)-5,5-diphenyl-1,3-dithiolane.

Molecular Properties

Compound Name4,4-bis(4-methoxyphenyl)-5,5-diphenyl-1,3-dithiolane
PubChem CID13067855
Molecular FormulaC29H26O2S2
Molecular Weight470.66 g/mol
Exact Mass470.14
IUPAC Name4,4-bis(4-methoxyphenyl)-5,5-diphenyl-1,3-dithiolane
SMILESCOc1ccc(C2(c3ccc(OC)cc3)SCSC2(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H26O2S2/c1-30-26-17-13-24(14-18-26)29(25-15-19-27(31-2)20-16-25)28(32-21-33-29,22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-20H,21H2,1-2H3
InChIKeySXWHGPYXRZQZBV-UHFFFAOYSA-N
XLogP7.33
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.66
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4-bis(4-methoxyphenyl)-5,5-diphenyl-1,3-dithiolane?
The IUPAC name of 4,4-bis(4-methoxyphenyl)-5,5-diphenyl-1,3-dithiolane (CID 13067855) is 4,4-bis(4-methoxyphenyl)-5,5-diphenyl-1,3-dithiolane.
What is the SMILES notation for 4,4-bis(4-methoxyphenyl)-5,5-diphenyl-1,3-dithiolane?
The canonical SMILES for 4,4-bis(4-methoxyphenyl)-5,5-diphenyl-1,3-dithiolane is COc1ccc(C2(c3ccc(OC)cc3)SCSC2(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4,4-bis(4-methoxyphenyl)-5,5-diphenyl-1,3-dithiolane?
The InChIKey is SXWHGPYXRZQZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26O2S2/c1-30-26-17-13-24(14-18-26)29(25-15-19-27(31-2)20-16-25)28(32-21-33-29,22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-20H,21H2,1-2H3.
What are the key properties of 4,4-bis(4-methoxyphenyl)-5,5-diphenyl-1,3-dithiolane?
4,4-bis(4-methoxyphenyl)-5,5-diphenyl-1,3-dithiolane has a molecular weight of 470.66 g/mol, XLogP of 7.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(4-methoxyphenyl)-5,5-diphenyl-1,3-dithiolane is sourced from PubChem (CID 13067855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).