1,3-bis(2,4,6-trimethylphenyl)-2-benzothiophene

C26H26S — CID 14668871

IUPAC1,3-bis(2,4,6-trimethylphenyl)-2-benzothiophene
SMILESCc1cc(C)c(-c2sc(-c3c(C)cc(C)cc3C)c3ccccc23)c(C)c1
InChIInChI=1S/C26H26S/c1-15-11-17(3)23(18(4)12-15)25-21-9-7-8-10-22(21)26(27-25)24-19(5)13-16(2)14-20(24)6/h7-14H,1-6H3
InChIKeyACAKAGIJFZATNH-UHFFFAOYSA-N
MW370.56 g/mol
LogP8.09
Rot. Bonds2

About 1,3-bis(2,4,6-trimethylphenyl)-2-benzothiophene

1,3-bis(2,4,6-trimethylphenyl)-2-benzothiophene (PubChem CID 14668871) has the molecular formula C26H26S and a molecular weight of 370.56 g/mol. Its IUPAC name is 1,3-bis(2,4,6-trimethylphenyl)-2-benzothiophene.

Molecular Properties

Compound Name1,3-bis(2,4,6-trimethylphenyl)-2-benzothiophene
PubChem CID14668871
Molecular FormulaC26H26S
Molecular Weight370.56 g/mol
Exact Mass370.18
IUPAC Name1,3-bis(2,4,6-trimethylphenyl)-2-benzothiophene
SMILESCc1cc(C)c(-c2sc(-c3c(C)cc(C)cc3C)c3ccccc23)c(C)c1
InChIInChI=1S/C26H26S/c1-15-11-17(3)23(18(4)12-15)25-21-9-7-8-10-22(21)26(27-25)24-19(5)13-16(2)14-20(24)6/h7-14H,1-6H3
InChIKeyACAKAGIJFZATNH-UHFFFAOYSA-N
XLogP8.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.56
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2,4,6-trimethylphenyl)-2-benzothiophene?
The IUPAC name of 1,3-bis(2,4,6-trimethylphenyl)-2-benzothiophene (CID 14668871) is 1,3-bis(2,4,6-trimethylphenyl)-2-benzothiophene.
What is the SMILES notation for 1,3-bis(2,4,6-trimethylphenyl)-2-benzothiophene?
The canonical SMILES for 1,3-bis(2,4,6-trimethylphenyl)-2-benzothiophene is Cc1cc(C)c(-c2sc(-c3c(C)cc(C)cc3C)c3ccccc23)c(C)c1.
What is the InChIKey of 1,3-bis(2,4,6-trimethylphenyl)-2-benzothiophene?
The InChIKey is ACAKAGIJFZATNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26S/c1-15-11-17(3)23(18(4)12-15)25-21-9-7-8-10-22(21)26(27-25)24-19(5)13-16(2)14-20(24)6/h7-14H,1-6H3.
What are the key properties of 1,3-bis(2,4,6-trimethylphenyl)-2-benzothiophene?
1,3-bis(2,4,6-trimethylphenyl)-2-benzothiophene has a molecular weight of 370.56 g/mol, XLogP of 8.09, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2,4,6-trimethylphenyl)-2-benzothiophene is sourced from PubChem (CID 14668871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).