2-[4-[2,6-di(dibenzothiophen-2-yl)phenyl]phenyl]benzonitrile

C43H25NS2 — CID 146354860

IUPAC2-[4-[2,6-di(dibenzothiophen-2-yl)phenyl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc(-c2c(-c3ccc4sc5ccccc5c4c3)cccc2-c2ccc3sc4ccccc4c3c2)cc1
InChIInChI=1S/C43H25NS2/c44-26-31-8-1-2-9-32(31)27-16-18-28(19-17-27)43-33(29-20-22-41-37(24-29)35-10-3-5-14-39(35)45-41)12-7-13-34(43)30-21-23-42-38(25-30)36-11-4-6-15-40(36)46-42/h1-25H
InChIKeyYAXJWERPLZAJJV-UHFFFAOYSA-N
MW619.81 g/mol
LogP12.96
Rot. Bonds4

About 2-[4-[2,6-di(dibenzothiophen-2-yl)phenyl]phenyl]benzonitrile

2-[4-[2,6-di(dibenzothiophen-2-yl)phenyl]phenyl]benzonitrile (PubChem CID 146354860) has the molecular formula C43H25NS2 and a molecular weight of 619.81 g/mol. Its IUPAC name is 2-[4-[2,6-di(dibenzothiophen-2-yl)phenyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[2,6-di(dibenzothiophen-2-yl)phenyl]phenyl]benzonitrile
PubChem CID146354860
Molecular FormulaC43H25NS2
Molecular Weight619.81 g/mol
Exact Mass619.14
IUPAC Name2-[4-[2,6-di(dibenzothiophen-2-yl)phenyl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc(-c2c(-c3ccc4sc5ccccc5c4c3)cccc2-c2ccc3sc4ccccc4c3c2)cc1
InChIInChI=1S/C43H25NS2/c44-26-31-8-1-2-9-32(31)27-16-18-28(19-17-27)43-33(29-20-22-41-37(24-29)35-10-3-5-14-39(35)45-41)12-7-13-34(43)30-21-23-42-38(25-30)36-11-4-6-15-40(36)46-42/h1-25H
InChIKeyYAXJWERPLZAJJV-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

2-[3,5-di(dibenzothiophen-2-yl)-4-phenylphenyl]benzonitrile
CID 156567011
2-[4-cyano-3,5-di(dibenzothiophen-2-yl)phenyl]benzene-1,3-dicarbonitrile
CID 146355370
2-[3-(2-cyanophenyl)-5-(3-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)phenyl]benzonitrile
CID 146355461
3-(2-dibenzothiophen-2-ylphenyl)benzene-1,2-dicarbonitrile
CID 122433644
2-(3-dibenzothiophen-1-yl-5-dibenzothiophen-2-ylphenyl)benzonitrile
CID 146355471
2-[2-[3,5-di(dibenzothiophen-2-yl)phenyl]phenyl]benzonitrile
CID 146354834
2-[2-cyano-3,5-di(dibenzothiophen-2-yl)phenyl]benzene-1,3-dicarbonitrile
CID 146355381
2-[2-(5-dibenzothiophen-1-yl-2-dibenzothiophen-2-ylphenyl)phenyl]benzonitrile
CID 146354847
4-[2,6-bis(2-cyanophenyl)-4-phenylphenyl]-2,6-di(dibenzothiophen-2-yl)benzonitrile;2-[3-(2-cyanophenyl)-2-[3,5-di(dibenzothiophen-2-yl)-4-phenylphenyl]phenyl]benzonitrile;4-[3,5-di(dibenzothiophen-2-yl)-2-phenylphenyl]-3-phenylbenzonitrile;2-[2-[3,5-di(dibenzothiophen-2-yl)-4-phenylphenyl]-3-phenylphenyl]benzonitrile
CID 158306955
2-[3,5-di(dibenzothiophen-1-yl)-4-phenylphenyl]benzonitrile
CID 146354938
2-(4-dibenzofuran-2-yl-3-dibenzothiophen-2-ylphenyl)benzonitrile
CID 146355677
5-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylbenzonitrile
CID 146355406

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,6-di(dibenzothiophen-2-yl)phenyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[2,6-di(dibenzothiophen-2-yl)phenyl]phenyl]benzonitrile (CID 146354860) is 2-[4-[2,6-di(dibenzothiophen-2-yl)phenyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[2,6-di(dibenzothiophen-2-yl)phenyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[2,6-di(dibenzothiophen-2-yl)phenyl]phenyl]benzonitrile is N#Cc1ccccc1-c1ccc(-c2c(-c3ccc4sc5ccccc5c4c3)cccc2-c2ccc3sc4ccccc4c3c2)cc1.
What is the InChIKey of 2-[4-[2,6-di(dibenzothiophen-2-yl)phenyl]phenyl]benzonitrile?
The InChIKey is YAXJWERPLZAJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25NS2/c44-26-31-8-1-2-9-32(31)27-16-18-28(19-17-27)43-33(29-20-22-41-37(24-29)35-10-3-5-14-39(35)45-41)12-7-13-34(43)30-21-23-42-38(25-30)36-11-4-6-15-40(36)46-42/h1-25H.
What are the key properties of 2-[4-[2,6-di(dibenzothiophen-2-yl)phenyl]phenyl]benzonitrile?
2-[4-[2,6-di(dibenzothiophen-2-yl)phenyl]phenyl]benzonitrile 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 2-[4-[2,6-di(dibenzothiophen-2-yl)phenyl]phenyl]benzonitrile is sourced from PubChem (CID 146354860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).