2-[3,5-di(dibenzothiophen-2-yl)-4-phenylphenyl]benzonitrile

C43H25NS2 — CID 156567011

IUPAC2-[3,5-di(dibenzothiophen-2-yl)-4-phenylphenyl]benzonitrile
SMILESN#Cc1ccccc1-c1cc(-c2ccc3sc4ccccc4c3c2)c(-c2ccccc2)c(-c2ccc3sc4ccccc4c3c2)c1
InChIInChI=1S/C43H25NS2/c44-26-30-12-4-5-13-32(30)31-24-35(28-18-20-41-37(22-28)33-14-6-8-16-39(33)45-41)43(27-10-2-1-3-11-27)36(25-31)29-19-21-42-38(23-29)34-15-7-9-17-40(34)46-42/h1-25H
InChIKeyPRBBTXMSXDVBMT-UHFFFAOYSA-N
MW619.81 g/mol
LogP12.96
Rot. Bonds4

About 2-[3,5-di(dibenzothiophen-2-yl)-4-phenylphenyl]benzonitrile

2-[3,5-di(dibenzothiophen-2-yl)-4-phenylphenyl]benzonitrile (PubChem CID 156567011) has the molecular formula C43H25NS2 and a molecular weight of 619.81 g/mol. Its IUPAC name is 2-[3,5-di(dibenzothiophen-2-yl)-4-phenylphenyl]benzonitrile.

Molecular Properties

Compound Name2-[3,5-di(dibenzothiophen-2-yl)-4-phenylphenyl]benzonitrile
PubChem CID156567011
Molecular FormulaC43H25NS2
Molecular Weight619.81 g/mol
Exact Mass619.14
IUPAC Name2-[3,5-di(dibenzothiophen-2-yl)-4-phenylphenyl]benzonitrile
SMILESN#Cc1ccccc1-c1cc(-c2ccc3sc4ccccc4c3c2)c(-c2ccccc2)c(-c2ccc3sc4ccccc4c3c2)c1
InChIInChI=1S/C43H25NS2/c44-26-30-12-4-5-13-32(30)31-24-35(28-18-20-41-37(22-28)33-14-6-8-16-39(33)45-41)43(27-10-2-1-3-11-27)36(25-31)29-19-21-42-38(23-29)34-15-7-9-17-40(34)46-42/h1-25H
InChIKeyPRBBTXMSXDVBMT-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-[4-[2,6-di(dibenzothiophen-2-yl)phenyl]phenyl]benzonitrile
CID 146354860
2-[3,5-di(dibenzothiophen-1-yl)-4-phenylphenyl]benzonitrile
CID 146354938
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
2-[2-[3,5-di(dibenzothiophen-2-yl)phenyl]phenyl]benzonitrile
CID 146354834
2-[2-(5-dibenzothiophen-1-yl-2-dibenzothiophen-2-ylphenyl)phenyl]benzonitrile
CID 146354847
2-[4-cyano-3,5-di(dibenzothiophen-2-yl)phenyl]benzene-1,3-dicarbonitrile
CID 146355370
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
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
5-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylbenzonitrile
CID 146355406
2-(4-dibenzofuran-2-yl-3-dibenzothiophen-2-ylphenyl)benzonitrile
CID 146355677
2-[3-(2-cyanophenyl)-5-[3,5-di(dibenzothiophen-3-yl)phenyl]phenyl]benzonitrile
CID 146355434

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-di(dibenzothiophen-2-yl)-4-phenylphenyl]benzonitrile?
The IUPAC name of 2-[3,5-di(dibenzothiophen-2-yl)-4-phenylphenyl]benzonitrile (CID 156567011) is 2-[3,5-di(dibenzothiophen-2-yl)-4-phenylphenyl]benzonitrile.
What is the SMILES notation for 2-[3,5-di(dibenzothiophen-2-yl)-4-phenylphenyl]benzonitrile?
The canonical SMILES for 2-[3,5-di(dibenzothiophen-2-yl)-4-phenylphenyl]benzonitrile is N#Cc1ccccc1-c1cc(-c2ccc3sc4ccccc4c3c2)c(-c2ccccc2)c(-c2ccc3sc4ccccc4c3c2)c1.
What is the InChIKey of 2-[3,5-di(dibenzothiophen-2-yl)-4-phenylphenyl]benzonitrile?
The InChIKey is PRBBTXMSXDVBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25NS2/c44-26-30-12-4-5-13-32(30)31-24-35(28-18-20-41-37(22-28)33-14-6-8-16-39(33)45-41)43(27-10-2-1-3-11-27)36(25-31)29-19-21-42-38(23-29)34-15-7-9-17-40(34)46-42/h1-25H.
What are the key properties of 2-[3,5-di(dibenzothiophen-2-yl)-4-phenylphenyl]benzonitrile?
2-[3,5-di(dibenzothiophen-2-yl)-4-phenylphenyl]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-[3,5-di(dibenzothiophen-2-yl)-4-phenylphenyl]benzonitrile is sourced from PubChem (CID 156567011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).