2,7-bis[4-(1-benzothiophen-5-yl)phenyl]-[1]benzothiolo[6,5-f][1]benzothiole

C42H24S4 — CID 167099920

IUPAC2,7-bis[4-(1-benzothiophen-5-yl)phenyl]-[1]benzothiolo[6,5-f][1]benzothiole
SMILESc1cc2cc(-c3ccc(-c4cc5cc6cc7sc(-c8ccc(-c9ccc%10sccc%10c9)cc8)cc7cc6cc5s4)cc3)ccc2s1
InChIInChI=1S/C42H24S4/c1-5-27(6-2-25(1)29-9-11-37-31(17-29)13-15-43-37)39-23-35-19-33-22-42-36(20-34(33)21-41(35)45-39)24-40(46-42)28-7-3-26(4-8-28)30-10-12-38-32(18-30)14-16-44-38/h1-24H
InChIKeyLTEJUNFHQUDNKJ-UHFFFAOYSA-N
MW656.92 g/mol
LogP14.37
Rot. Bonds4

About 2,7-bis[4-(1-benzothiophen-5-yl)phenyl]-[1]benzothiolo[6,5-f][1]benzothiole

2,7-bis[4-(1-benzothiophen-5-yl)phenyl]-[1]benzothiolo[6,5-f][1]benzothiole (PubChem CID 167099920) has the molecular formula C42H24S4 and a molecular weight of 656.92 g/mol. Its IUPAC name is 2,7-bis[4-(1-benzothiophen-5-yl)phenyl]-[1]benzothiolo[6,5-f][1]benzothiole.

Molecular Properties

Compound Name2,7-bis[4-(1-benzothiophen-5-yl)phenyl]-[1]benzothiolo[6,5-f][1]benzothiole
PubChem CID167099920
Molecular FormulaC42H24S4
Molecular Weight656.92 g/mol
Exact Mass656.08
IUPAC Name2,7-bis[4-(1-benzothiophen-5-yl)phenyl]-[1]benzothiolo[6,5-f][1]benzothiole
SMILESc1cc2cc(-c3ccc(-c4cc5cc6cc7sc(-c8ccc(-c9ccc%10sccc%10c9)cc8)cc7cc6cc5s4)cc3)ccc2s1
InChIInChI=1S/C42H24S4/c1-5-27(6-2-25(1)29-9-11-37-31(17-29)13-15-43-37)39-23-35-19-33-22-42-36(20-34(33)21-41(35)45-39)24-40(46-42)28-7-3-26(4-8-28)30-10-12-38-32(18-30)14-16-44-38/h1-24H
InChIKeyLTEJUNFHQUDNKJ-UHFFFAOYSA-N
XLogP14.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.92
LogP ≤ 514.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,7-bis[4-(1-benzothiophen-5-yl)phenyl]-[1]benzothiolo[6,5-f][1]benzothiole 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

2,6-bis(4-naphthalen-2-ylphenyl)thieno[2,3-f][1]benzothiole
CID 156519650
7-(4-decylphenyl)-[1]benzothiolo[5,6-f][1]benzothiole
CID 153456412
5-naphthalen-2-yl-1-benzothiophene
CID 101067943
6-(4-methylphenyl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaene
CID 146620994
2-thiophen-2-ylthieno[2,3-f][1]benzothiole
CID 25213369
7-[6-([1]benzothiolo[6,5-f][1]benzothiol-7-yl)-1,5-difluoronaphthalen-2-yl]-[1]benzothiolo[6,5-f][1]benzothiole
CID 170275144
[1]benzothiolo[6,5-f][1]benzothiol-7-amine
CID 129178000
4-benzo[f][1]benzothiol-2-yl-N,N-bis(4-benzo[f][1]benzothiol-2-ylphenyl)aniline;N-[4-(4-benzo[f][1]benzothiol-2-ylphenyl)phenyl]-N-(4-naphthalen-2-ylphenyl)-4-phenylaniline;N-[4-(4-benzo[f][1]benzothiol-2-ylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;N,N-bis(4-benzo[f][1]benzothiol-2-ylphenyl)-4-phenylaniline
CID 165055110
7-[4-(2-phenyl-1-benzothiophen-5-yl)phenyl]-2-[4-(2-phenyl-1-benzothiophen-6-yl)phenyl]-[1]benzofuro[6,5-f][1]benzofuran
CID 167099939
6-[6-(2-phenyl-1-benzothiophen-6-yl)naphthalen-2-yl]-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaene
CID 167364033
2-(4-thieno[3,2-e][1]benzothiol-2-ylphenyl)thieno[3,2-e][1]benzothiole
CID 143769804
3-(1-benzothiophen-5-yl)-1H-pyrrole
CID 67417716

Frequently Asked Questions

What is the IUPAC name of 2,7-bis[4-(1-benzothiophen-5-yl)phenyl]-[1]benzothiolo[6,5-f][1]benzothiole?
The IUPAC name of 2,7-bis[4-(1-benzothiophen-5-yl)phenyl]-[1]benzothiolo[6,5-f][1]benzothiole (CID 167099920) is 2,7-bis[4-(1-benzothiophen-5-yl)phenyl]-[1]benzothiolo[6,5-f][1]benzothiole.
What is the SMILES notation for 2,7-bis[4-(1-benzothiophen-5-yl)phenyl]-[1]benzothiolo[6,5-f][1]benzothiole?
The canonical SMILES for 2,7-bis[4-(1-benzothiophen-5-yl)phenyl]-[1]benzothiolo[6,5-f][1]benzothiole is c1cc2cc(-c3ccc(-c4cc5cc6cc7sc(-c8ccc(-c9ccc%10sccc%10c9)cc8)cc7cc6cc5s4)cc3)ccc2s1.
What is the InChIKey of 2,7-bis[4-(1-benzothiophen-5-yl)phenyl]-[1]benzothiolo[6,5-f][1]benzothiole?
The InChIKey is LTEJUNFHQUDNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24S4/c1-5-27(6-2-25(1)29-9-11-37-31(17-29)13-15-43-37)39-23-35-19-33-22-42-36(20-34(33)21-41(35)45-39)24-40(46-42)28-7-3-26(4-8-28)30-10-12-38-32(18-30)14-16-44-38/h1-24H.
What are the key properties of 2,7-bis[4-(1-benzothiophen-5-yl)phenyl]-[1]benzothiolo[6,5-f][1]benzothiole?
2,7-bis[4-(1-benzothiophen-5-yl)phenyl]-[1]benzothiolo[6,5-f][1]benzothiole has a molecular weight of 656.92 g/mol, XLogP of 14.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis[4-(1-benzothiophen-5-yl)phenyl]-[1]benzothiolo[6,5-f][1]benzothiole is sourced from PubChem (CID 167099920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).