3-[2,5-di(dibenzothiophen-2-yl)phenyl]-5-phenylbenzonitrile

C43H25NS2 — CID 146354226

IUPAC3-[2,5-di(dibenzothiophen-2-yl)phenyl]-5-phenylbenzonitrile
SMILESN#Cc1cc(-c2ccccc2)cc(-c2cc(-c3ccc4sc5ccccc5c4c3)ccc2-c2ccc3sc4ccccc4c3c2)c1
InChIInChI=1S/C43H25NS2/c44-26-27-20-32(28-8-2-1-3-9-28)22-33(21-27)37-23-29(30-15-18-42-38(24-30)35-10-4-6-12-40(35)45-42)14-17-34(37)31-16-19-43-39(25-31)36-11-5-7-13-41(36)46-43/h1-25H
InChIKeyOZTMHKMAHXGNSJ-UHFFFAOYSA-N
MW619.81 g/mol
LogP12.96
Rot. Bonds4

About 3-[2,5-di(dibenzothiophen-2-yl)phenyl]-5-phenylbenzonitrile

3-[2,5-di(dibenzothiophen-2-yl)phenyl]-5-phenylbenzonitrile (PubChem CID 146354226) has the molecular formula C43H25NS2 and a molecular weight of 619.81 g/mol. Its IUPAC name is 3-[2,5-di(dibenzothiophen-2-yl)phenyl]-5-phenylbenzonitrile.

Molecular Properties

Compound Name3-[2,5-di(dibenzothiophen-2-yl)phenyl]-5-phenylbenzonitrile
PubChem CID146354226
Molecular FormulaC43H25NS2
Molecular Weight619.81 g/mol
Exact Mass619.14
IUPAC Name3-[2,5-di(dibenzothiophen-2-yl)phenyl]-5-phenylbenzonitrile
SMILESN#Cc1cc(-c2ccccc2)cc(-c2cc(-c3ccc4sc5ccccc5c4c3)ccc2-c2ccc3sc4ccccc4c3c2)c1
InChIInChI=1S/C43H25NS2/c44-26-27-20-32(28-8-2-1-3-9-28)22-33(21-27)37-23-29(30-15-18-42-38(24-30)35-10-4-6-12-40(35)45-42)14-17-34(37)31-16-19-43-39(25-31)36-11-5-7-13-41(36)46-43/h1-25H
InChIKeyOZTMHKMAHXGNSJ-UHFFFAOYSA-N
XLogP12.96
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.81
LogP ≤ 512.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-dibenzothiophen-2-yl-2-dibenzothiophen-3-ylphenyl)-5-phenylbenzonitrile
CID 146354841
3-(2-dibenzothiophen-1-yl-5-dibenzothiophen-2-ylphenyl)-5-phenylbenzonitrile
CID 146354114
3-[2,5-di(dibenzothiophen-2-yl)phenyl]benzonitrile
CID 146355551
3-(2-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)benzonitrile
CID 146354103
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
3-(3-dibenzofuran-2-yl-4-dibenzothiophen-2-ylphenyl)benzonitrile
CID 146355675
5-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylbenzonitrile
CID 146355406
3-(2-dibenzofuran-2-yl-5-dibenzothiophen-4-ylphenyl)-5-phenylbenzonitrile
CID 146355648
8-[3-(8-cyanodibenzothiophen-2-yl)-5-(2-cyano-4-phenylphenyl)phenyl]dibenzothiophene-2-carbonitrile
CID 146354019
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
3-dibenzothiophen-4-yl-5-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]benzonitrile
CID 90393153

Frequently Asked Questions

What is the IUPAC name of 3-[2,5-di(dibenzothiophen-2-yl)phenyl]-5-phenylbenzonitrile?
The IUPAC name of 3-[2,5-di(dibenzothiophen-2-yl)phenyl]-5-phenylbenzonitrile (CID 146354226) is 3-[2,5-di(dibenzothiophen-2-yl)phenyl]-5-phenylbenzonitrile.
What is the SMILES notation for 3-[2,5-di(dibenzothiophen-2-yl)phenyl]-5-phenylbenzonitrile?
The canonical SMILES for 3-[2,5-di(dibenzothiophen-2-yl)phenyl]-5-phenylbenzonitrile is N#Cc1cc(-c2ccccc2)cc(-c2cc(-c3ccc4sc5ccccc5c4c3)ccc2-c2ccc3sc4ccccc4c3c2)c1.
What is the InChIKey of 3-[2,5-di(dibenzothiophen-2-yl)phenyl]-5-phenylbenzonitrile?
The InChIKey is OZTMHKMAHXGNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25NS2/c44-26-27-20-32(28-8-2-1-3-9-28)22-33(21-27)37-23-29(30-15-18-42-38(24-30)35-10-4-6-12-40(35)45-42)14-17-34(37)31-16-19-43-39(25-31)36-11-5-7-13-41(36)46-43/h1-25H.
What are the key properties of 3-[2,5-di(dibenzothiophen-2-yl)phenyl]-5-phenylbenzonitrile?
3-[2,5-di(dibenzothiophen-2-yl)phenyl]-5-phenylbenzonitrile has a molecular weight of 619.81 g/mol, XLogP of 12.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-di(dibenzothiophen-2-yl)phenyl]-5-phenylbenzonitrile is sourced from PubChem (CID 146354226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).