2,5-bis(4-phenylphenyl)-1,4-dithiine

C28H20S2 — CID 634536

IUPAC2,5-bis(4-phenylphenyl)-1,4-dithiine
SMILESC1=C(c2ccc(-c3ccccc3)cc2)SC=C(c2ccc(-c3ccccc3)cc2)S1
InChIInChI=1S/C28H20S2/c1-3-7-21(8-4-1)23-11-15-25(16-12-23)27-19-30-28(20-29-27)26-17-13-24(14-18-26)22-9-5-2-6-10-22/h1-20H
InChIKeyPVDMVQDSVILVJE-UHFFFAOYSA-N
MW420.60 g/mol
LogP8.80
Rot. Bonds4

About 2,5-bis(4-phenylphenyl)-1,4-dithiine

2,5-bis(4-phenylphenyl)-1,4-dithiine (PubChem CID 634536) has the molecular formula C28H20S2 and a molecular weight of 420.60 g/mol. Its IUPAC name is 2,5-bis(4-phenylphenyl)-1,4-dithiine.

Molecular Properties

Compound Name2,5-bis(4-phenylphenyl)-1,4-dithiine
PubChem CID634536
Molecular FormulaC28H20S2
Molecular Weight420.60 g/mol
Exact Mass420.10
IUPAC Name2,5-bis(4-phenylphenyl)-1,4-dithiine
SMILESC1=C(c2ccc(-c3ccccc3)cc2)SC=C(c2ccc(-c3ccccc3)cc2)S1
InChIInChI=1S/C28H20S2/c1-3-7-21(8-4-1)23-11-15-25(16-12-23)27-19-30-28(20-29-27)26-17-13-24(14-18-26)22-9-5-2-6-10-22/h1-20H
InChIKeyPVDMVQDSVILVJE-UHFFFAOYSA-N
XLogP8.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.60
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis(4-phenylphenyl)-1,4-dithiine?
The IUPAC name of 2,5-bis(4-phenylphenyl)-1,4-dithiine (CID 634536) is 2,5-bis(4-phenylphenyl)-1,4-dithiine.
What is the SMILES notation for 2,5-bis(4-phenylphenyl)-1,4-dithiine?
The canonical SMILES for 2,5-bis(4-phenylphenyl)-1,4-dithiine is C1=C(c2ccc(-c3ccccc3)cc2)SC=C(c2ccc(-c3ccccc3)cc2)S1.
What is the InChIKey of 2,5-bis(4-phenylphenyl)-1,4-dithiine?
The InChIKey is PVDMVQDSVILVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20S2/c1-3-7-21(8-4-1)23-11-15-25(16-12-23)27-19-30-28(20-29-27)26-17-13-24(14-18-26)22-9-5-2-6-10-22/h1-20H.
What are the key properties of 2,5-bis(4-phenylphenyl)-1,4-dithiine?
2,5-bis(4-phenylphenyl)-1,4-dithiine has a molecular weight of 420.60 g/mol, XLogP of 8.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(4-phenylphenyl)-1,4-dithiine is sourced from PubChem (CID 634536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).