3,4-dibromo-2,5-bis(3,5-dimethylphenyl)thiophene

C20H18Br2S — CID 71445384

IUPAC3,4-dibromo-2,5-bis(3,5-dimethylphenyl)thiophene
SMILESCc1cc(C)cc(-c2sc(-c3cc(C)cc(C)c3)c(Br)c2Br)c1
InChIInChI=1S/C20H18Br2S/c1-11-5-12(2)8-15(7-11)19-17(21)18(22)20(23-19)16-9-13(3)6-14(4)10-16/h5-10H,1-4H3
InChIKeyOYBDISLPSBMCOI-UHFFFAOYSA-N
MW450.24 g/mol
LogP7.84
Rot. Bonds2

About 3,4-dibromo-2,5-bis(3,5-dimethylphenyl)thiophene

3,4-dibromo-2,5-bis(3,5-dimethylphenyl)thiophene (PubChem CID 71445384) has the molecular formula C20H18Br2S and a molecular weight of 450.24 g/mol. Its IUPAC name is 3,4-dibromo-2,5-bis(3,5-dimethylphenyl)thiophene.

Molecular Properties

Compound Name3,4-dibromo-2,5-bis(3,5-dimethylphenyl)thiophene
PubChem CID71445384
Molecular FormulaC20H18Br2S
Molecular Weight450.24 g/mol
Exact Mass447.95
IUPAC Name3,4-dibromo-2,5-bis(3,5-dimethylphenyl)thiophene
SMILESCc1cc(C)cc(-c2sc(-c3cc(C)cc(C)c3)c(Br)c2Br)c1
InChIInChI=1S/C20H18Br2S/c1-11-5-12(2)8-15(7-11)19-17(21)18(22)20(23-19)16-9-13(3)6-14(4)10-16/h5-10H,1-4H3
InChIKeyOYBDISLPSBMCOI-UHFFFAOYSA-N
XLogP7.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.24
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,4-dibromo-2,5-bis(3,5-dimethylphenyl)thiophene?
The IUPAC name of 3,4-dibromo-2,5-bis(3,5-dimethylphenyl)thiophene (CID 71445384) is 3,4-dibromo-2,5-bis(3,5-dimethylphenyl)thiophene.
What is the SMILES notation for 3,4-dibromo-2,5-bis(3,5-dimethylphenyl)thiophene?
The canonical SMILES for 3,4-dibromo-2,5-bis(3,5-dimethylphenyl)thiophene is Cc1cc(C)cc(-c2sc(-c3cc(C)cc(C)c3)c(Br)c2Br)c1.
What is the InChIKey of 3,4-dibromo-2,5-bis(3,5-dimethylphenyl)thiophene?
The InChIKey is OYBDISLPSBMCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Br2S/c1-11-5-12(2)8-15(7-11)19-17(21)18(22)20(23-19)16-9-13(3)6-14(4)10-16/h5-10H,1-4H3.
What are the key properties of 3,4-dibromo-2,5-bis(3,5-dimethylphenyl)thiophene?
3,4-dibromo-2,5-bis(3,5-dimethylphenyl)thiophene has a molecular weight of 450.24 g/mol, XLogP of 7.84, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromo-2,5-bis(3,5-dimethylphenyl)thiophene is sourced from PubChem (CID 71445384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).