2,7-bis[4-[4-(1-benzothiophen-3-yl)-3-methylphenyl]phenyl]-[1]benzothiolo[3,2-b][1]benzothiole

C56H36S4 — CID 156519733

IUPAC2,7-bis[4-[4-(1-benzothiophen-3-yl)-3-methylphenyl]phenyl]-[1]benzothiolo[3,2-b][1]benzothiole
SMILESCc1cc(-c2ccc(-c3ccc4c(c3)sc3c5ccc(-c6ccc(-c7ccc(-c8csc9ccccc89)c(C)c7)cc6)cc5sc43)cc2)ccc1-c1csc2ccccc12
InChIInChI=1S/C56H36S4/c1-33-27-39(19-23-43(33)49-31-57-51-9-5-3-7-45(49)51)35-11-15-37(16-12-35)41-21-25-47-53(29-41)59-56-48-26-22-42(30-54(48)60-55(47)56)38-17-13-36(14-18-38)40-20-24-44(34(2)28-40)50-32-58-52-10-6-4-8-46(50)52/h3-32H,1-2H3
InChIKeyHDBFVGOHMZBFKH-UHFFFAOYSA-N
MW837.17 g/mol
LogP18.32
Rot. Bonds6

About 2,7-bis[4-[4-(1-benzothiophen-3-yl)-3-methylphenyl]phenyl]-[1]benzothiolo[3,2-b][1]benzothiole

2,7-bis[4-[4-(1-benzothiophen-3-yl)-3-methylphenyl]phenyl]-[1]benzothiolo[3,2-b][1]benzothiole (PubChem CID 156519733) has the molecular formula C56H36S4 and a molecular weight of 837.17 g/mol. Its IUPAC name is 2,7-bis[4-[4-(1-benzothiophen-3-yl)-3-methylphenyl]phenyl]-[1]benzothiolo[3,2-b][1]benzothiole.

Molecular Properties

Compound Name2,7-bis[4-[4-(1-benzothiophen-3-yl)-3-methylphenyl]phenyl]-[1]benzothiolo[3,2-b][1]benzothiole
PubChem CID156519733
Molecular FormulaC56H36S4
Molecular Weight837.17 g/mol
Exact Mass836.17
IUPAC Name2,7-bis[4-[4-(1-benzothiophen-3-yl)-3-methylphenyl]phenyl]-[1]benzothiolo[3,2-b][1]benzothiole
SMILESCc1cc(-c2ccc(-c3ccc4c(c3)sc3c5ccc(-c6ccc(-c7ccc(-c8csc9ccccc89)c(C)c7)cc6)cc5sc43)cc2)ccc1-c1csc2ccccc12
InChIInChI=1S/C56H36S4/c1-33-27-39(19-23-43(33)49-31-57-51-9-5-3-7-45(49)51)35-11-15-37(16-12-35)41-21-25-47-53(29-41)59-56-48-26-22-42(30-54(48)60-55(47)56)38-17-13-36(14-18-38)40-20-24-44(34(2)28-40)50-32-58-52-10-6-4-8-46(50)52/h3-32H,1-2H3
InChIKeyHDBFVGOHMZBFKH-UHFFFAOYSA-N
XLogP18.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.17
LogP ≤ 518.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,7-bis[4-[4-(1-benzothiophen-3-yl)-3-methylphenyl]phenyl]-[1]benzothiolo[3,2-b][1]benzothiole with MolForge

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Related Compounds

2-[4-[5-[4-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)phenyl]naphthalen-1-yl]phenyl]-[1]benzothiolo[3,2-b][1]benzothiole
CID 156519950
6-phenyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene
CID 118374098
2-[6-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)-1,5-difluoronaphthalen-2-yl]-[1]benzothiolo[3,2-b][1]benzothiole
CID 170275141
2-(5-methylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 118333894
2,7-bis(4-phenanthren-2-ylphenyl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 162689961
2-(4-dodecylphenyl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 90049096
4-(3-methyl-4-phenylphenyl)dibenzothiophene
CID 146397381
2,7-bis(4-methoxyphenyl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 126549760
6,18-bis([1]benzothiolo[3,2-b][1]benzothiol-2-yl)-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene
CID 144723697
18-phenyl-5-(4-phenylnaphthalen-1-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene
CID 118933567
4-(9-methyldibenzothiophen-3-yl)pyridine
CID 146397284
4-[4-(N-[4-(4-dibenzothiophen-4-ylnaphthalen-1-yl)phenyl]-4-triphenylen-2-ylanilino)-2-methylphenyl]-3-methyl-N,N-diphenylaniline;4-[4-[4-(4-dibenzothiophen-4-ylphenyl)-N-(4-triphenylen-2-ylphenyl)anilino]phenyl]-N,N-diphenylaniline
CID 160646812

Frequently Asked Questions

What is the IUPAC name of 2,7-bis[4-[4-(1-benzothiophen-3-yl)-3-methylphenyl]phenyl]-[1]benzothiolo[3,2-b][1]benzothiole?
The IUPAC name of 2,7-bis[4-[4-(1-benzothiophen-3-yl)-3-methylphenyl]phenyl]-[1]benzothiolo[3,2-b][1]benzothiole (CID 156519733) is 2,7-bis[4-[4-(1-benzothiophen-3-yl)-3-methylphenyl]phenyl]-[1]benzothiolo[3,2-b][1]benzothiole.
What is the SMILES notation for 2,7-bis[4-[4-(1-benzothiophen-3-yl)-3-methylphenyl]phenyl]-[1]benzothiolo[3,2-b][1]benzothiole?
The canonical SMILES for 2,7-bis[4-[4-(1-benzothiophen-3-yl)-3-methylphenyl]phenyl]-[1]benzothiolo[3,2-b][1]benzothiole is Cc1cc(-c2ccc(-c3ccc4c(c3)sc3c5ccc(-c6ccc(-c7ccc(-c8csc9ccccc89)c(C)c7)cc6)cc5sc43)cc2)ccc1-c1csc2ccccc12.
What is the InChIKey of 2,7-bis[4-[4-(1-benzothiophen-3-yl)-3-methylphenyl]phenyl]-[1]benzothiolo[3,2-b][1]benzothiole?
The InChIKey is HDBFVGOHMZBFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H36S4/c1-33-27-39(19-23-43(33)49-31-57-51-9-5-3-7-45(49)51)35-11-15-37(16-12-35)41-21-25-47-53(29-41)59-56-48-26-22-42(30-54(48)60-55(47)56)38-17-13-36(14-18-38)40-20-24-44(34(2)28-40)50-32-58-52-10-6-4-8-46(50)52/h3-32H,1-2H3.
What are the key properties of 2,7-bis[4-[4-(1-benzothiophen-3-yl)-3-methylphenyl]phenyl]-[1]benzothiolo[3,2-b][1]benzothiole?
2,7-bis[4-[4-(1-benzothiophen-3-yl)-3-methylphenyl]phenyl]-[1]benzothiolo[3,2-b][1]benzothiole has a molecular weight of 837.17 g/mol, XLogP of 18.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis[4-[4-(1-benzothiophen-3-yl)-3-methylphenyl]phenyl]-[1]benzothiolo[3,2-b][1]benzothiole is sourced from PubChem (CID 156519733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).