2-(3-cyanophenyl)-4-dibenzothiophen-3-yl-6-dibenzothiophen-4-ylbenzonitrile

C38H20N2S2 — CID 146355505

IUPAC2-(3-cyanophenyl)-4-dibenzothiophen-3-yl-6-dibenzothiophen-4-ylbenzonitrile
SMILESN#Cc1cccc(-c2cc(-c3ccc4c(c3)sc3ccccc34)cc(-c3cccc4c3sc3ccccc34)c2C#N)c1
InChIInChI=1S/C38H20N2S2/c39-21-23-7-5-8-25(17-23)32-18-26(24-15-16-29-27-9-1-3-13-35(27)41-37(29)20-24)19-33(34(32)22-40)31-12-6-11-30-28-10-2-4-14-36(28)42-38(30)31/h1-20H
InChIKeyDSNVAVDCBVYRGS-UHFFFAOYSA-N
MW568.73 g/mol
LogP11.17
Rot. Bonds3

About 2-(3-cyanophenyl)-4-dibenzothiophen-3-yl-6-dibenzothiophen-4-ylbenzonitrile

2-(3-cyanophenyl)-4-dibenzothiophen-3-yl-6-dibenzothiophen-4-ylbenzonitrile (PubChem CID 146355505) has the molecular formula C38H20N2S2 and a molecular weight of 568.73 g/mol. Its IUPAC name is 2-(3-cyanophenyl)-4-dibenzothiophen-3-yl-6-dibenzothiophen-4-ylbenzonitrile.

Molecular Properties

Compound Name2-(3-cyanophenyl)-4-dibenzothiophen-3-yl-6-dibenzothiophen-4-ylbenzonitrile
PubChem CID146355505
Molecular FormulaC38H20N2S2
Molecular Weight568.73 g/mol
Exact Mass568.11
IUPAC Name2-(3-cyanophenyl)-4-dibenzothiophen-3-yl-6-dibenzothiophen-4-ylbenzonitrile
SMILESN#Cc1cccc(-c2cc(-c3ccc4c(c3)sc3ccccc34)cc(-c3cccc4c3sc3ccccc34)c2C#N)c1
InChIInChI=1S/C38H20N2S2/c39-21-23-7-5-8-25(17-23)32-18-26(24-15-16-29-27-9-1-3-13-35(27)41-37(29)20-24)19-33(34(32)22-40)31-12-6-11-30-28-10-2-4-14-36(28)42-38(30)31/h1-20H
InChIKeyDSNVAVDCBVYRGS-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

4-dibenzothiophen-3-yl-2-dibenzothiophen-4-yl-6-phenylbenzonitrile
CID 146355494
2-(3-cyanophenyl)-6-dibenzothiophen-1-yl-4-dibenzothiophen-3-ylbenzonitrile
CID 146355521
2-(3-cyanophenyl)-6-dibenzothiophen-1-yl-4-dibenzothiophen-2-ylbenzonitrile
CID 146354116
3-[4-(3-cyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-(6-dibenzothiophen-4-yldibenzothiophen-3-yl)benzonitrile
CID 155377145
4-(3-dibenzothiophen-4-ylphenyl)-2,6-bis(4-phenylphenyl)benzonitrile
CID 147170995
4-(4-cyanophenyl)-2,6-di(dibenzothiophen-3-yl)benzonitrile
CID 146354659
3-[2,6-di(dibenzothiophen-3-yl)phenyl]benzonitrile
CID 146354885
4-dibenzothiophen-3-yl-2-dibenzothiophen-4-yl-6-phenylbenzene-1,3-dicarbonitrile
CID 146355503
3-(2-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)benzonitrile
CID 146354103
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-(3-cyanophenyl)-4-dibenzothiophen-1-yl-6-dibenzothiophen-4-ylbenzene-1,3-dicarbonitrile
CID 146354204
3-(3-dibenzothiophen-1-yl-5-dibenzothiophen-3-yl-4-phenylphenyl)benzonitrile
CID 146354032

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyanophenyl)-4-dibenzothiophen-3-yl-6-dibenzothiophen-4-ylbenzonitrile?
The IUPAC name of 2-(3-cyanophenyl)-4-dibenzothiophen-3-yl-6-dibenzothiophen-4-ylbenzonitrile (CID 146355505) is 2-(3-cyanophenyl)-4-dibenzothiophen-3-yl-6-dibenzothiophen-4-ylbenzonitrile.
What is the SMILES notation for 2-(3-cyanophenyl)-4-dibenzothiophen-3-yl-6-dibenzothiophen-4-ylbenzonitrile?
The canonical SMILES for 2-(3-cyanophenyl)-4-dibenzothiophen-3-yl-6-dibenzothiophen-4-ylbenzonitrile is N#Cc1cccc(-c2cc(-c3ccc4c(c3)sc3ccccc34)cc(-c3cccc4c3sc3ccccc34)c2C#N)c1.
What is the InChIKey of 2-(3-cyanophenyl)-4-dibenzothiophen-3-yl-6-dibenzothiophen-4-ylbenzonitrile?
The InChIKey is DSNVAVDCBVYRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H20N2S2/c39-21-23-7-5-8-25(17-23)32-18-26(24-15-16-29-27-9-1-3-13-35(27)41-37(29)20-24)19-33(34(32)22-40)31-12-6-11-30-28-10-2-4-14-36(28)42-38(30)31/h1-20H.
What are the key properties of 2-(3-cyanophenyl)-4-dibenzothiophen-3-yl-6-dibenzothiophen-4-ylbenzonitrile?
2-(3-cyanophenyl)-4-dibenzothiophen-3-yl-6-dibenzothiophen-4-ylbenzonitrile 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 2-(3-cyanophenyl)-4-dibenzothiophen-3-yl-6-dibenzothiophen-4-ylbenzonitrile is sourced from PubChem (CID 146355505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).