7-[3-(2-cyanophenyl)-4-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile;2-(5-dibenzothiophen-3-yl-2-dibenzothiophen-4-ylphenyl)benzonitrile;2-[2-(2-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)phenyl]benzonitrile;3-(2-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)-5-phenylbenzonitrile

C161H91N5S8 — CID 158907553

IUPAC7-[3-(2-cyanophenyl)-4-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile;2-(5-dibenzothiophen-3-yl-2-dibenzothiophen-4-ylphenyl)benzonitrile;2-[2-(2-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)phenyl]benzonitrile;3-(2-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)-5-phenylbenzonitrile
SMILESN#Cc1cc(-c2ccccc2)cc(-c2cc(-c3ccc4c(c3)sc3ccccc34)ccc2-c2ccc3sc4ccccc4c3c2)c1.N#Cc1ccc2sc3cc(-c4ccc(-c5ccc6sc7ccccc7c6c5)c(-c5ccccc5C#N)c4)ccc3c2c1.N#Cc1ccccc1-c1cc(-c2ccc3c(c2)sc2ccccc23)ccc1-c1cccc2c1sc1ccccc12.N#Cc1ccccc1-c1ccccc1-c1cc(-c2ccc3c(c2)sc2ccccc23)ccc1-c1ccc2sc3ccccc3c2c1
InChIInChI=1S/2C43H25NS2.C38H20N2S2.C37H21NS2/c44-26-30-9-1-2-10-31(30)33-11-3-4-12-34(33)38-23-27(28-18-21-37-35-13-5-7-15-40(35)46-43(37)25-28)17-20-32(38)29-19-22-42-39(24-29)36-14-6-8-16-41(36)45-42;44-26-27-20-32(28-8-2-1-3-9-28)22-33(21-27)38-23-29(30-15-18-37-35-10-4-6-12-40(35)46-43(37)25-30)14-17-34(38)31-16-19-42-39(24-31)36-11-5-7-13-41(36)45-42;39-21-23-9-15-36-33(17-23)31-14-11-25(20-38(31)42-36)24-10-13-29(32(18-24)28-6-2-1-5-27(28)22-40)26-12-16-37-34(19-26)30-7-3-4-8-35(30)41-37;38-22-25-8-1-2-9-26(25)33-20-23(24-17-19-30-28-10-3-5-14-34(28)39-36(30)21-24)16-18-27(33)31-12-7-13-32-29-11-4-6-15-35(29)40-37(31)32/h2*1-25H;1-20H;1-21H
InChIKeyJGFSQHZKWXSMSS-UHFFFAOYSA-N
MW2352.07 g/mol
LogP48.39
Rot. Bonds14

About 7-[3-(2-cyanophenyl)-4-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile;2-(5-dibenzothiophen-3-yl-2-dibenzothiophen-4-ylphenyl)benzonitrile;2-[2-(2-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)phenyl]benzonitrile;3-(2-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)-5-phenylbenzonitrile

7-[3-(2-cyanophenyl)-4-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile;2-(5-dibenzothiophen-3-yl-2-dibenzothiophen-4-ylphenyl)benzonitrile;2-[2-(2-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)phenyl]benzonitrile;3-(2-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)-5-phenylbenzonitrile (PubChem CID 158907553) has the molecular formula C161H91N5S8 and a molecular weight of 2352.07 g/mol. Its IUPAC name is 7-[3-(2-cyanophenyl)-4-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile;2-(5-dibenzothiophen-3-yl-2-dibenzothiophen-4-ylphenyl)benzonitrile;2-[2-(2-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)phenyl]benzonitrile;3-(2-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)-5-phenylbenzonitrile.

Molecular Properties

Compound Name7-[3-(2-cyanophenyl)-4-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile;2-(5-dibenzothiophen-3-yl-2-dibenzothiophen-4-ylphenyl)benzonitrile;2-[2-(2-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)phenyl]benzonitrile;3-(2-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)-5-phenylbenzonitrile
PubChem CID158907553
Molecular FormulaC161H91N5S8
Molecular Weight2352.07 g/mol
Exact Mass2349.50
IUPAC Name7-[3-(2-cyanophenyl)-4-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile;2-(5-dibenzothiophen-3-yl-2-dibenzothiophen-4-ylphenyl)benzonitrile;2-[2-(2-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)phenyl]benzonitrile;3-(2-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)-5-phenylbenzonitrile
SMILESN#Cc1cc(-c2ccccc2)cc(-c2cc(-c3ccc4c(c3)sc3ccccc34)ccc2-c2ccc3sc4ccccc4c3c2)c1.N#Cc1ccc2sc3cc(-c4ccc(-c5ccc6sc7ccccc7c6c5)c(-c5ccccc5C#N)c4)ccc3c2c1.N#Cc1ccccc1-c1cc(-c2ccc3c(c2)sc2ccccc23)ccc1-c1cccc2c1sc1ccccc12.N#Cc1ccccc1-c1ccccc1-c1cc(-c2ccc3c(c2)sc2ccccc23)ccc1-c1ccc2sc3ccccc3c2c1
InChIInChI=1S/2C43H25NS2.C38H20N2S2.C37H21NS2/c44-26-30-9-1-2-10-31(30)33-11-3-4-12-34(33)38-23-27(28-18-21-37-35-13-5-7-15-40(35)46-43(37)25-28)17-20-32(38)29-19-22-42-39(24-29)36-14-6-8-16-41(36)45-42;44-26-27-20-32(28-8-2-1-3-9-28)22-33(21-27)38-23-29(30-15-18-37-35-10-4-6-12-40(35)46-43(37)25-30)14-17-34(38)31-16-19-42-39(24-31)36-11-5-7-13-41(36)45-42;39-21-23-9-15-36-33(17-23)31-14-11-25(20-38(31)42-36)24-10-13-29(32(18-24)28-6-2-1-5-27(28)22-40)26-12-16-37-34(19-26)30-7-3-4-8-35(30)41-37;38-22-25-8-1-2-9-26(25)33-20-23(24-17-19-30-28-10-3-5-14-34(28)39-36(30)21-24)16-18-27(33)31-12-7-13-32-29-11-4-6-15-35(29)40-37(31)32/h2*1-25H;1-20H;1-21H
InChIKeyJGFSQHZKWXSMSS-UHFFFAOYSA-N
XLogP48.39
TPSA118.95 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms174
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002352.07
LogP ≤ 548.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 7-[3-(2-cyanophenyl)-4-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile;2-(5-dibenzothiophen-3-yl-2-dibenzothiophen-4-ylphenyl)benzonitrile;2-[2-(2-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)phenyl]benzonitrile;3-(2-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)-5-phenylbenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(2-cyanophenyl)-4-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile;2-(5-dibenzothiophen-3-yl-2-dibenzothiophen-4-ylphenyl)benzonitrile;2-[2-(2-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)phenyl]benzonitrile;3-(2-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)-5-phenylbenzonitrile?
The IUPAC name of 7-[3-(2-cyanophenyl)-4-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile;2-(5-dibenzothiophen-3-yl-2-dibenzothiophen-4-ylphenyl)benzonitrile;2-[2-(2-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)phenyl]benzonitrile;3-(2-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)-5-phenylbenzonitrile (CID 158907553) is 7-[3-(2-cyanophenyl)-4-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile;2-(5-dibenzothiophen-3-yl-2-dibenzothiophen-4-ylphenyl)benzonitrile;2-[2-(2-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)phenyl]benzonitrile;3-(2-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)-5-phenylbenzonitrile.
What is the SMILES notation for 7-[3-(2-cyanophenyl)-4-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile;2-(5-dibenzothiophen-3-yl-2-dibenzothiophen-4-ylphenyl)benzonitrile;2-[2-(2-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)phenyl]benzonitrile;3-(2-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)-5-phenylbenzonitrile?
The canonical SMILES for 7-[3-(2-cyanophenyl)-4-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile;2-(5-dibenzothiophen-3-yl-2-dibenzothiophen-4-ylphenyl)benzonitrile;2-[2-(2-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)phenyl]benzonitrile;3-(2-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)-5-phenylbenzonitrile is N#Cc1cc(-c2ccccc2)cc(-c2cc(-c3ccc4c(c3)sc3ccccc34)ccc2-c2ccc3sc4ccccc4c3c2)c1.N#Cc1ccc2sc3cc(-c4ccc(-c5ccc6sc7ccccc7c6c5)c(-c5ccccc5C#N)c4)ccc3c2c1.N#Cc1ccccc1-c1cc(-c2ccc3c(c2)sc2ccccc23)ccc1-c1cccc2c1sc1ccccc12.N#Cc1ccccc1-c1ccccc1-c1cc(-c2ccc3c(c2)sc2ccccc23)ccc1-c1ccc2sc3ccccc3c2c1.
What is the InChIKey of 7-[3-(2-cyanophenyl)-4-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile;2-(5-dibenzothiophen-3-yl-2-dibenzothiophen-4-ylphenyl)benzonitrile;2-[2-(2-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)phenyl]benzonitrile;3-(2-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)-5-phenylbenzonitrile?
The InChIKey is JGFSQHZKWXSMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C43H25NS2.C38H20N2S2.C37H21NS2/c44-26-30-9-1-2-10-31(30)33-11-3-4-12-34(33)38-23-27(28-18-21-37-35-13-5-7-15-40(35)46-43(37)25-28)17-20-32(38)29-19-22-42-39(24-29)36-14-6-8-16-41(36)45-42;44-26-27-20-32(28-8-2-1-3-9-28)22-33(21-27)38-23-29(30-15-18-37-35-10-4-6-12-40(35)46-43(37)25-30)14-17-34(38)31-16-19-42-39(24-31)36-11-5-7-13-41(36)45-42;39-21-23-9-15-36-33(17-23)31-14-11-25(20-38(31)42-36)24-10-13-29(32(18-24)28-6-2-1-5-27(28)22-40)26-12-16-37-34(19-26)30-7-3-4-8-35(30)41-37;38-22-25-8-1-2-9-26(25)33-20-23(24-17-19-30-28-10-3-5-14-34(28)39-36(30)21-24)16-18-27(33)31-12-7-13-32-29-11-4-6-15-35(29)40-37(31)32/h2*1-25H;1-20H;1-21H.
What are the key properties of 7-[3-(2-cyanophenyl)-4-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile;2-(5-dibenzothiophen-3-yl-2-dibenzothiophen-4-ylphenyl)benzonitrile;2-[2-(2-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)phenyl]benzonitrile;3-(2-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)-5-phenylbenzonitrile?
7-[3-(2-cyanophenyl)-4-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile;2-(5-dibenzothiophen-3-yl-2-dibenzothiophen-4-ylphenyl)benzonitrile;2-[2-(2-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)phenyl]benzonitrile;3-(2-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)-5-phenylbenzonitrile has a molecular weight of 2352.07 g/mol, XLogP of 48.39, 14 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(2-cyanophenyl)-4-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile;2-(5-dibenzothiophen-3-yl-2-dibenzothiophen-4-ylphenyl)benzonitrile;2-[2-(2-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)phenyl]benzonitrile;3-(2-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)-5-phenylbenzonitrile is sourced from PubChem (CID 158907553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).