2-(3-cyanophenyl)-4-dibenzothiophen-1-yl-6-dibenzothiophen-4-ylbenzene-1,3-dicarbonitrile

C39H19N3S2 — CID 146354204

IUPAC2-(3-cyanophenyl)-4-dibenzothiophen-1-yl-6-dibenzothiophen-4-ylbenzene-1,3-dicarbonitrile
SMILESN#Cc1cccc(-c2c(C#N)c(-c3cccc4c3sc3ccccc34)cc(-c3cccc4sc5ccccc5c34)c2C#N)c1
InChIInChI=1S/C39H19N3S2/c40-20-23-8-5-9-24(18-23)37-32(21-41)30(26-12-7-17-36-38(26)29-11-2-4-16-35(29)43-36)19-31(33(37)22-42)28-14-6-13-27-25-10-1-3-15-34(25)44-39(27)28/h1-19H
InChIKeyAVPGOKINWAQQQK-UHFFFAOYSA-N
MW593.74 g/mol
LogP11.04
Rot. Bonds3

About 2-(3-cyanophenyl)-4-dibenzothiophen-1-yl-6-dibenzothiophen-4-ylbenzene-1,3-dicarbonitrile

2-(3-cyanophenyl)-4-dibenzothiophen-1-yl-6-dibenzothiophen-4-ylbenzene-1,3-dicarbonitrile (PubChem CID 146354204) has the molecular formula C39H19N3S2 and a molecular weight of 593.74 g/mol. Its IUPAC name is 2-(3-cyanophenyl)-4-dibenzothiophen-1-yl-6-dibenzothiophen-4-ylbenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-(3-cyanophenyl)-4-dibenzothiophen-1-yl-6-dibenzothiophen-4-ylbenzene-1,3-dicarbonitrile
PubChem CID146354204
Molecular FormulaC39H19N3S2
Molecular Weight593.74 g/mol
Exact Mass593.10
IUPAC Name2-(3-cyanophenyl)-4-dibenzothiophen-1-yl-6-dibenzothiophen-4-ylbenzene-1,3-dicarbonitrile
SMILESN#Cc1cccc(-c2c(C#N)c(-c3cccc4c3sc3ccccc34)cc(-c3cccc4sc5ccccc5c34)c2C#N)c1
InChIInChI=1S/C39H19N3S2/c40-20-23-8-5-9-24(18-23)37-32(21-41)30(26-12-7-17-36-38(26)29-11-2-4-16-35(29)43-36)19-31(33(37)22-42)28-14-6-13-27-25-10-1-3-15-34(25)44-39(27)28/h1-19H
InChIKeyAVPGOKINWAQQQK-UHFFFAOYSA-N
XLogP11.04
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.74
LogP ≤ 511.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4,6-di(dibenzothiophen-4-yl)-2-phenylbenzene-1,3-dicarbonitrile
CID 146354874
4-dibenzothiophen-1-yl-6-dibenzothiophen-3-yl-2-phenylbenzene-1,3-dicarbonitrile
CID 146354814
2-(3-cyanophenyl)-6-dibenzothiophen-1-yl-4-dibenzothiophen-2-ylbenzonitrile
CID 146354116
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
3,6-di(dibenzothiophen-4-yl)-2-phenylbenzonitrile
CID 146354066
2-(3-cyanophenyl)-4-dibenzothiophen-1-yl-6-dibenzothiophen-2-ylbenzonitrile
CID 146354136
4-dibenzothiophen-3-yl-2-dibenzothiophen-4-yl-6-phenylbenzene-1,3-dicarbonitrile
CID 146355503
3-(3-dibenzothiophen-1-yl-5-dibenzothiophen-3-yl-4-phenylphenyl)benzonitrile
CID 146354032
3-[3,5-di(dibenzothiophen-4-yl)phenyl]-5-phenylbenzonitrile
CID 146354722
4-dibenzothiophen-3-yl-2-dibenzothiophen-4-yl-6-phenylbenzonitrile
CID 146355494
3-[2,6-di(dibenzothiophen-3-yl)phenyl]benzonitrile
CID 146354885

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyanophenyl)-4-dibenzothiophen-1-yl-6-dibenzothiophen-4-ylbenzene-1,3-dicarbonitrile?
The IUPAC name of 2-(3-cyanophenyl)-4-dibenzothiophen-1-yl-6-dibenzothiophen-4-ylbenzene-1,3-dicarbonitrile (CID 146354204) is 2-(3-cyanophenyl)-4-dibenzothiophen-1-yl-6-dibenzothiophen-4-ylbenzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-(3-cyanophenyl)-4-dibenzothiophen-1-yl-6-dibenzothiophen-4-ylbenzene-1,3-dicarbonitrile?
The canonical SMILES for 2-(3-cyanophenyl)-4-dibenzothiophen-1-yl-6-dibenzothiophen-4-ylbenzene-1,3-dicarbonitrile is N#Cc1cccc(-c2c(C#N)c(-c3cccc4c3sc3ccccc34)cc(-c3cccc4sc5ccccc5c34)c2C#N)c1.
What is the InChIKey of 2-(3-cyanophenyl)-4-dibenzothiophen-1-yl-6-dibenzothiophen-4-ylbenzene-1,3-dicarbonitrile?
The InChIKey is AVPGOKINWAQQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H19N3S2/c40-20-23-8-5-9-24(18-23)37-32(21-41)30(26-12-7-17-36-38(26)29-11-2-4-16-35(29)43-36)19-31(33(37)22-42)28-14-6-13-27-25-10-1-3-15-34(25)44-39(27)28/h1-19H.
What are the key properties of 2-(3-cyanophenyl)-4-dibenzothiophen-1-yl-6-dibenzothiophen-4-ylbenzene-1,3-dicarbonitrile?
2-(3-cyanophenyl)-4-dibenzothiophen-1-yl-6-dibenzothiophen-4-ylbenzene-1,3-dicarbonitrile has a molecular weight of 593.74 g/mol, XLogP of 11.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyanophenyl)-4-dibenzothiophen-1-yl-6-dibenzothiophen-4-ylbenzene-1,3-dicarbonitrile is sourced from PubChem (CID 146354204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).