4-(4-cyanophenyl)-2,6-di(dibenzothiophen-3-yl)benzonitrile

C38H20N2S2 — CID 146354659

IUPAC4-(4-cyanophenyl)-2,6-di(dibenzothiophen-3-yl)benzonitrile
SMILESN#Cc1ccc(-c2cc(-c3ccc4c(c3)sc3ccccc34)c(C#N)c(-c3ccc4c(c3)sc3ccccc34)c2)cc1
InChIInChI=1S/C38H20N2S2/c39-21-23-9-11-24(12-10-23)27-17-32(25-13-15-30-28-5-1-3-7-35(28)41-37(30)19-25)34(22-40)33(18-27)26-14-16-31-29-6-2-4-8-36(29)42-38(31)20-26/h1-20H
InChIKeyLHKUQCRNXKVBRY-UHFFFAOYSA-N
MW568.73 g/mol
LogP11.17
Rot. Bonds3

About 4-(4-cyanophenyl)-2,6-di(dibenzothiophen-3-yl)benzonitrile

4-(4-cyanophenyl)-2,6-di(dibenzothiophen-3-yl)benzonitrile (PubChem CID 146354659) has the molecular formula C38H20N2S2 and a molecular weight of 568.73 g/mol. Its IUPAC name is 4-(4-cyanophenyl)-2,6-di(dibenzothiophen-3-yl)benzonitrile.

Molecular Properties

Compound Name4-(4-cyanophenyl)-2,6-di(dibenzothiophen-3-yl)benzonitrile
PubChem CID146354659
Molecular FormulaC38H20N2S2
Molecular Weight568.73 g/mol
Exact Mass568.11
IUPAC Name4-(4-cyanophenyl)-2,6-di(dibenzothiophen-3-yl)benzonitrile
SMILESN#Cc1ccc(-c2cc(-c3ccc4c(c3)sc3ccccc34)c(C#N)c(-c3ccc4c(c3)sc3ccccc34)c2)cc1
InChIInChI=1S/C38H20N2S2/c39-21-23-9-11-24(12-10-23)27-17-32(25-13-15-30-28-5-1-3-7-35(28)41-37(30)19-25)34(22-40)33(18-27)26-14-16-31-29-6-2-4-8-36(29)42-38(31)20-26/h1-20H
InChIKeyLHKUQCRNXKVBRY-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

2-dibenzofuran-3-yl-6-dibenzothiophen-3-yl-4-phenylbenzonitrile
CID 146355593
2-(3-cyanophenyl)-4-dibenzothiophen-3-yl-6-dibenzothiophen-4-ylbenzonitrile
CID 146355505
2-(3-cyanophenyl)-6-dibenzothiophen-1-yl-4-dibenzothiophen-3-ylbenzonitrile
CID 146355521
2-(2-cyanophenyl)-6-dibenzothiophen-2-yl-4-dibenzothiophen-3-ylbenzonitrile
CID 146354939
4-dibenzothiophen-3-ylbenzene-1,3-dicarbonitrile
CID 156576874
2-(3-cyanophenyl)-4-dibenzofuran-3-yl-6-dibenzothiophen-3-ylbenzonitrile;2-(4-cyanophenyl)-6-dibenzofuran-3-yl-4-dibenzothiophen-3-ylbenzonitrile;4-(3-cyanophenyl)-2-dibenzofuran-3-yl-6-dibenzothiophen-3-ylbenzonitrile;4-(4-cyanophenyl)-2-dibenzofuran-3-yl-6-dibenzothiophen-3-ylbenzonitrile;4-dibenzofuran-3-yl-6-dibenzothiophen-3-yl-2-phenylbenzene-1,3-dicarbonitrile
CID 161473493
4-dibenzothiophen-3-yl-2-dibenzothiophen-4-yl-6-phenylbenzonitrile
CID 146355494
3-(5-dibenzothiophen-2-yl-2-dibenzothiophen-3-ylphenyl)-5-phenylbenzonitrile
CID 146354841
4-[4-[4-(4-cyanophenyl)phenyl]phenyl]-2,6-diphenylbenzonitrile
CID 176994414
2-[2-cyano-3,5-di(dibenzothiophen-2-yl)phenyl]benzene-1,3-dicarbonitrile
CID 146355381
3-[2,6-di(dibenzothiophen-3-yl)phenyl]benzonitrile
CID 146354885
2-[4-cyano-3,5-di(dibenzothiophen-2-yl)phenyl]benzene-1,3-dicarbonitrile
CID 146355370

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanophenyl)-2,6-di(dibenzothiophen-3-yl)benzonitrile?
The IUPAC name of 4-(4-cyanophenyl)-2,6-di(dibenzothiophen-3-yl)benzonitrile (CID 146354659) is 4-(4-cyanophenyl)-2,6-di(dibenzothiophen-3-yl)benzonitrile.
What is the SMILES notation for 4-(4-cyanophenyl)-2,6-di(dibenzothiophen-3-yl)benzonitrile?
The canonical SMILES for 4-(4-cyanophenyl)-2,6-di(dibenzothiophen-3-yl)benzonitrile is N#Cc1ccc(-c2cc(-c3ccc4c(c3)sc3ccccc34)c(C#N)c(-c3ccc4c(c3)sc3ccccc34)c2)cc1.
What is the InChIKey of 4-(4-cyanophenyl)-2,6-di(dibenzothiophen-3-yl)benzonitrile?
The InChIKey is LHKUQCRNXKVBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H20N2S2/c39-21-23-9-11-24(12-10-23)27-17-32(25-13-15-30-28-5-1-3-7-35(28)41-37(30)19-25)34(22-40)33(18-27)26-14-16-31-29-6-2-4-8-36(29)42-38(31)20-26/h1-20H.
What are the key properties of 4-(4-cyanophenyl)-2,6-di(dibenzothiophen-3-yl)benzonitrile?
4-(4-cyanophenyl)-2,6-di(dibenzothiophen-3-yl)benzonitrile 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 4-(4-cyanophenyl)-2,6-di(dibenzothiophen-3-yl)benzonitrile is sourced from PubChem (CID 146354659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).