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

C43H25NS2 — CID 146355406

IUPAC5-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylbenzonitrile
SMILESN#Cc1cc(-c2cc(-c3ccc4sc5ccccc5c4c3)cc(-c3ccc4sc5ccccc5c4c3)c2)ccc1-c1ccccc1
InChIInChI=1S/C43H25NS2/c44-26-34-20-28(14-17-35(34)27-8-2-1-3-9-27)31-21-32(29-15-18-42-38(24-29)36-10-4-6-12-40(36)45-42)23-33(22-31)30-16-19-43-39(25-30)37-11-5-7-13-41(37)46-43/h1-25H
InChIKeyWNYUUSUCQXTMDX-UHFFFAOYSA-N
MW619.81 g/mol
LogP12.96
Rot. Bonds4

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

5-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylbenzonitrile (PubChem CID 146355406) has the molecular formula C43H25NS2 and a molecular weight of 619.81 g/mol. Its IUPAC name is 5-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylbenzonitrile.

Molecular Properties

Compound Name5-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylbenzonitrile
PubChem CID146355406
Molecular FormulaC43H25NS2
Molecular Weight619.81 g/mol
Exact Mass619.14
IUPAC Name5-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylbenzonitrile
SMILESN#Cc1cc(-c2cc(-c3ccc4sc5ccccc5c4c3)cc(-c3ccc4sc5ccccc5c4c3)c2)ccc1-c1ccccc1
InChIInChI=1S/C43H25NS2/c44-26-34-20-28(14-17-35(34)27-8-2-1-3-9-27)31-21-32(29-15-18-42-38(24-29)36-10-4-6-12-40(36)45-42)23-33(22-31)30-16-19-43-39(25-30)37-11-5-7-13-41(37)46-43/h1-25H
InChIKeyWNYUUSUCQXTMDX-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

8-[3-(8-cyanodibenzothiophen-2-yl)-5-(2-cyano-4-phenylphenyl)phenyl]dibenzothiophene-2-carbonitrile
CID 146354019
8-[3-[3-cyano-4-(2-cyanophenyl)phenyl]-5-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile
CID 146354830
2-[3-(2-cyanophenyl)-5-(3-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)phenyl]benzonitrile
CID 146355461
2-(3-dibenzothiophen-1-yl-5-dibenzothiophen-2-ylphenyl)benzonitrile
CID 146355471
8-[3-(8-cyanodibenzothiophen-2-yl)-5-(2-cyano-4-phenylphenyl)phenyl]dibenzothiophene-2-carbonitrile;5-(2-cyanophenyl)-2-[3,5-di(dibenzothiophen-2-yl)phenyl]benzene-1,3-dicarbonitrile;8-[3-(2-cyano-4-phenylphenyl)-5-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile;2-[4-[3,5-di(dibenzothiophen-2-yl)phenyl]phenyl]benzene-1,3-dicarbonitrile
CID 161314706
2-[2-[3,5-di(dibenzothiophen-2-yl)phenyl]phenyl]benzonitrile
CID 146354834
3-[2,5-di(dibenzothiophen-2-yl)phenyl]-5-phenylbenzonitrile
CID 146354226
4-[3-(7-cyanodibenzothiophen-2-yl)-5-dibenzothiophen-2-ylphenyl]-5-phenylbenzene-1,3-dicarbonitrile
CID 146354619
2-[3,5-di(dibenzothiophen-2-yl)-4-phenylphenyl]benzonitrile
CID 156567011
2-[3-(2-cyanophenyl)-5-[3,5-di(dibenzothiophen-3-yl)phenyl]phenyl]benzonitrile
CID 146355434
2-[3,5-di(dibenzothiophen-2-yl)phenyl]-3-hydroxybenzonitrile
CID 146354820
2-[4-[2,6-di(dibenzothiophen-2-yl)phenyl]phenyl]benzonitrile
CID 146354860

Frequently Asked Questions

What is the IUPAC name of 5-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylbenzonitrile?
The IUPAC name of 5-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylbenzonitrile (CID 146355406) is 5-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylbenzonitrile.
What is the SMILES notation for 5-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylbenzonitrile?
The canonical SMILES for 5-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylbenzonitrile is N#Cc1cc(-c2cc(-c3ccc4sc5ccccc5c4c3)cc(-c3ccc4sc5ccccc5c4c3)c2)ccc1-c1ccccc1.
What is the InChIKey of 5-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylbenzonitrile?
The InChIKey is WNYUUSUCQXTMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25NS2/c44-26-34-20-28(14-17-35(34)27-8-2-1-3-9-27)31-21-32(29-15-18-42-38(24-29)36-10-4-6-12-40(36)45-42)23-33(22-31)30-16-19-43-39(25-30)37-11-5-7-13-41(37)46-43/h1-25H.
What are the key properties of 5-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylbenzonitrile?
5-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-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 5-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylbenzonitrile is sourced from PubChem (CID 146355406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).