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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-hydroxy-3-(2,4,6-trimethylphenyl)thiochromen-4-one
CID 125486494
9,20-bis(2,4,6-trimethylphenyl)octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,9,11,13,15,17,19,21,23,25-tetradecaene
CID 71816692
5,15,20,30-tetrakis(2,4,6-trimethylphenyl)octacyclo[14.14.0.02,14.04,12.06,11.017,29.019,27.021,26]triaconta-1(16),2,4,6,8,10,12,14,17,19,21,23,25,27,29-pentadecaene
CID 132969807
1,3-dimethylnaphthalene;ethane
CID 145447624
1,4-diphenyl-2,3,5,6-tetrakis[4-(2,4,6-trimethylphenyl)phenyl]benzene
CID 135033708
[10-bis[10-bis(2,4,6-trimethylphenyl)boranylanthracen-9-yl]boranylanthracen-9-yl]-bis[10-bis(2,4,6-trimethylphenyl)boranylanthracen-9-yl]borane
CID 102241957
1-(2,4-dimethylphenyl)-2,4-dimethylnaphthalene
CID 143438685
2,4-bis(2,4,6-trimethylphenyl)naphthalene-1,3-disulfonamide
CID 69075557
3-methyl-6-phenyl-2-(2,4,6-trimethylphenyl)imidazo[2,1-b][1,3]thiazole
CID 139241032
1,3,5-trimethyl-2-(2-phenylphenyl)benzene
CID 18795387
3,6-diphenyl-2-(2,4,6-trimethylphenyl)imidazo[2,1-b][1,3]thiazole
CID 139241039
methane;9-naphthalen-2-yl-10-[3-(2,4,6-trimethylphenyl)phenyl]anthracene
CID 143043876

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).