7-[2-(3-cyanophenyl)-3-dibenzothiophen-3-ylphenyl]dibenzothiophene-2-carbonitrile

C38H20N2S2 — CID 146354888

IUPAC7-[2-(3-cyanophenyl)-3-dibenzothiophen-3-ylphenyl]dibenzothiophene-2-carbonitrile
SMILESN#Cc1cccc(-c2c(-c3ccc4c(c3)sc3ccccc34)cccc2-c2ccc3c(c2)sc2ccc(C#N)cc23)c1
InChIInChI=1S/C38H20N2S2/c39-21-23-5-3-6-27(17-23)38-28(25-12-14-31-30-7-1-2-10-34(30)41-36(31)19-25)8-4-9-29(38)26-13-15-32-33-18-24(22-40)11-16-35(33)42-37(32)20-26/h1-20H
InChIKeySXCWUVXYZIPOPJ-UHFFFAOYSA-N
MW568.73 g/mol
LogP11.17
Rot. Bonds3

About 7-[2-(3-cyanophenyl)-3-dibenzothiophen-3-ylphenyl]dibenzothiophene-2-carbonitrile

7-[2-(3-cyanophenyl)-3-dibenzothiophen-3-ylphenyl]dibenzothiophene-2-carbonitrile (PubChem CID 146354888) has the molecular formula C38H20N2S2 and a molecular weight of 568.73 g/mol. Its IUPAC name is 7-[2-(3-cyanophenyl)-3-dibenzothiophen-3-ylphenyl]dibenzothiophene-2-carbonitrile.

Molecular Properties

Compound Name7-[2-(3-cyanophenyl)-3-dibenzothiophen-3-ylphenyl]dibenzothiophene-2-carbonitrile
PubChem CID146354888
Molecular FormulaC38H20N2S2
Molecular Weight568.73 g/mol
Exact Mass568.11
IUPAC Name7-[2-(3-cyanophenyl)-3-dibenzothiophen-3-ylphenyl]dibenzothiophene-2-carbonitrile
SMILESN#Cc1cccc(-c2c(-c3ccc4c(c3)sc3ccccc34)cccc2-c2ccc3c(c2)sc2ccc(C#N)cc23)c1
InChIInChI=1S/C38H20N2S2/c39-21-23-5-3-6-27(17-23)38-28(25-12-14-31-30-7-1-2-10-34(30)41-36(31)19-25)8-4-9-29(38)26-13-15-32-33-18-24(22-40)11-16-35(33)42-37(32)20-26/h1-20H
InChIKeySXCWUVXYZIPOPJ-UHFFFAOYSA-N
XLogP11.17
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.73
LogP ≤ 511.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2,6-di(dibenzothiophen-3-yl)phenyl]benzonitrile
CID 146354885
3-(2-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)benzonitrile
CID 146354103
3-(3-dibenzothiophen-1-yl-5-dibenzothiophen-3-yl-4-phenylphenyl)benzonitrile
CID 146354032
3-[2,5-di(dibenzothiophen-2-yl)phenyl]benzonitrile
CID 146355551
4-dibenzothiophen-3-ylbenzene-1,3-dicarbonitrile
CID 156576874
6-[3-(3-cyanophenyl)-5-dibenzothiophen-4-ylphenyl]dibenzothiophene-2-carbonitrile
CID 146354725
2-(3-cyanophenyl)-6-dibenzothiophen-1-yl-4-dibenzothiophen-3-ylbenzonitrile
CID 146355521
2-(3-cyanophenyl)-4-dibenzothiophen-3-yl-6-dibenzothiophen-4-ylbenzonitrile
CID 146355505
2-(3-cyanophenyl)-4-dibenzothiophen-1-yl-6-dibenzothiophen-2-ylbenzonitrile
CID 146354136
7-[3-(2-cyanophenyl)-4-dibenzothiophen-4-ylphenyl]dibenzothiophene-2-carbonitrile;3-(5-dibenzothiophen-3-yl-2-dibenzothiophen-4-ylphenyl)benzonitrile;2-[2-(5-dibenzothiophen-3-yl-2-dibenzothiophen-4-ylphenyl)phenyl]benzonitrile;3-(5-dibenzothiophen-3-yl-2-dibenzothiophen-4-ylphenyl)-5-phenylbenzonitrile
CID 158029124
2-[4-[2,6-di(dibenzothiophen-2-yl)phenyl]phenyl]benzonitrile
CID 146354860
8-[3-(8-cyanodibenzothiophen-3-yl)-5-(2-cyanophenyl)phenyl]dibenzothiophene-2-carbonitrile
CID 146354955

Frequently Asked Questions

What is the IUPAC name of 7-[2-(3-cyanophenyl)-3-dibenzothiophen-3-ylphenyl]dibenzothiophene-2-carbonitrile?
The IUPAC name of 7-[2-(3-cyanophenyl)-3-dibenzothiophen-3-ylphenyl]dibenzothiophene-2-carbonitrile (CID 146354888) is 7-[2-(3-cyanophenyl)-3-dibenzothiophen-3-ylphenyl]dibenzothiophene-2-carbonitrile.
What is the SMILES notation for 7-[2-(3-cyanophenyl)-3-dibenzothiophen-3-ylphenyl]dibenzothiophene-2-carbonitrile?
The canonical SMILES for 7-[2-(3-cyanophenyl)-3-dibenzothiophen-3-ylphenyl]dibenzothiophene-2-carbonitrile is N#Cc1cccc(-c2c(-c3ccc4c(c3)sc3ccccc34)cccc2-c2ccc3c(c2)sc2ccc(C#N)cc23)c1.
What is the InChIKey of 7-[2-(3-cyanophenyl)-3-dibenzothiophen-3-ylphenyl]dibenzothiophene-2-carbonitrile?
The InChIKey is SXCWUVXYZIPOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H20N2S2/c39-21-23-5-3-6-27(17-23)38-28(25-12-14-31-30-7-1-2-10-34(30)41-36(31)19-25)8-4-9-29(38)26-13-15-32-33-18-24(22-40)11-16-35(33)42-37(32)20-26/h1-20H.
What are the key properties of 7-[2-(3-cyanophenyl)-3-dibenzothiophen-3-ylphenyl]dibenzothiophene-2-carbonitrile?
7-[2-(3-cyanophenyl)-3-dibenzothiophen-3-ylphenyl]dibenzothiophene-2-carbonitrile has a molecular weight of 568.73 g/mol, XLogP of 11.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(3-cyanophenyl)-3-dibenzothiophen-3-ylphenyl]dibenzothiophene-2-carbonitrile is sourced from PubChem (CID 146354888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).