3-(2-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)benzonitrile

C37H21NS2 — CID 146354103

IUPAC3-(2-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)benzonitrile
SMILESN#Cc1cccc(-c2cc(-c3ccc4c(c3)sc3ccccc34)ccc2-c2ccc3sc4ccccc4c3c2)c1
InChIInChI=1S/C37H21NS2/c38-22-23-6-5-7-26(18-23)32-19-24(25-13-16-31-29-8-1-3-10-34(29)40-37(31)21-25)12-15-28(32)27-14-17-36-33(20-27)30-9-2-4-11-35(30)39-36/h1-21H
InChIKeyLDSZKKFSHFTSBD-UHFFFAOYSA-N
MW543.72 g/mol
LogP11.30
Rot. Bonds3

About 3-(2-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)benzonitrile

3-(2-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)benzonitrile (PubChem CID 146354103) has the molecular formula C37H21NS2 and a molecular weight of 543.72 g/mol. Its IUPAC name is 3-(2-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)benzonitrile.

Molecular Properties

Compound Name3-(2-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)benzonitrile
PubChem CID146354103
Molecular FormulaC37H21NS2
Molecular Weight543.72 g/mol
Exact Mass543.11
IUPAC Name3-(2-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)benzonitrile
SMILESN#Cc1cccc(-c2cc(-c3ccc4c(c3)sc3ccccc34)ccc2-c2ccc3sc4ccccc4c3c2)c1
InChIInChI=1S/C37H21NS2/c38-22-23-6-5-7-26(18-23)32-19-24(25-13-16-31-29-8-1-3-10-34(29)40-37(31)21-25)12-15-28(32)27-14-17-36-33(20-27)30-9-2-4-11-35(30)39-36/h1-21H
InChIKeyLDSZKKFSHFTSBD-UHFFFAOYSA-N
XLogP11.30
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.72
LogP ≤ 511.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2,5-di(dibenzothiophen-2-yl)phenyl]benzonitrile
CID 146355551
3-(5-dibenzothiophen-2-yl-2-dibenzothiophen-3-ylphenyl)-5-phenylbenzonitrile
CID 146354841
3-(3-dibenzofuran-2-yl-4-dibenzothiophen-2-ylphenyl)benzonitrile
CID 146355675
3-[2,5-di(dibenzothiophen-2-yl)phenyl]-5-phenylbenzonitrile
CID 146354226
7-[2-(3-cyanophenyl)-3-dibenzothiophen-3-ylphenyl]dibenzothiophene-2-carbonitrile
CID 146354888
3-[2,6-di(dibenzothiophen-3-yl)phenyl]benzonitrile
CID 146354885
2-(2-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)benzonitrile;3-(2-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)benzonitrile;2-[2-(2-dibenzothiophen-1-yl-5-dibenzothiophen-2-ylphenyl)phenyl]benzonitrile;3-(2-dibenzothiophen-1-yl-5-dibenzothiophen-2-ylphenyl)-5-phenylbenzonitrile
CID 158600374
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
2-(3-cyanophenyl)-4-dibenzothiophen-3-yl-6-dibenzothiophen-4-ylbenzonitrile
CID 146355505
2-(3-cyanophenyl)-6-dibenzothiophen-1-yl-4-dibenzothiophen-2-ylbenzonitrile
CID 146354116
3-(3-dibenzothiophen-1-yl-5-dibenzothiophen-3-yl-4-phenylphenyl)benzonitrile
CID 146354032
2-(3-cyanophenyl)-6-dibenzothiophen-1-yl-4-dibenzothiophen-3-ylbenzonitrile
CID 146355521

Frequently Asked Questions

What is the IUPAC name of 3-(2-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)benzonitrile?
The IUPAC name of 3-(2-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)benzonitrile (CID 146354103) is 3-(2-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)benzonitrile.
What is the SMILES notation for 3-(2-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)benzonitrile?
The canonical SMILES for 3-(2-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)benzonitrile is N#Cc1cccc(-c2cc(-c3ccc4c(c3)sc3ccccc34)ccc2-c2ccc3sc4ccccc4c3c2)c1.
What is the InChIKey of 3-(2-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)benzonitrile?
The InChIKey is LDSZKKFSHFTSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21NS2/c38-22-23-6-5-7-26(18-23)32-19-24(25-13-16-31-29-8-1-3-10-34(29)40-37(31)21-25)12-15-28(32)27-14-17-36-33(20-27)30-9-2-4-11-35(30)39-36/h1-21H.
What are the key properties of 3-(2-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)benzonitrile?
3-(2-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)benzonitrile has a molecular weight of 543.72 g/mol, XLogP of 11.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)benzonitrile is sourced from PubChem (CID 146354103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).