2-[2-[3,5-di(dibenzothiophen-1-yl)phenyl]phenyl]benzonitrile

C43H25NS2 — CID 146354936

IUPAC2-[2-[3,5-di(dibenzothiophen-1-yl)phenyl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccccc1-c1cc(-c2cccc3sc4ccccc4c23)cc(-c2cccc3sc4ccccc4c23)c1
InChIInChI=1S/C43H25NS2/c44-26-27-11-1-2-12-31(27)35-14-4-3-13-32(35)28-23-29(33-17-9-21-40-42(33)36-15-5-7-19-38(36)45-40)25-30(24-28)34-18-10-22-41-43(34)37-16-6-8-20-39(37)46-41/h1-25H
InChIKeyGZVJIQFVCWVDIU-UHFFFAOYSA-N
MW619.81 g/mol
LogP12.96
Rot. Bonds4

About 2-[2-[3,5-di(dibenzothiophen-1-yl)phenyl]phenyl]benzonitrile

2-[2-[3,5-di(dibenzothiophen-1-yl)phenyl]phenyl]benzonitrile (PubChem CID 146354936) has the molecular formula C43H25NS2 and a molecular weight of 619.81 g/mol. Its IUPAC name is 2-[2-[3,5-di(dibenzothiophen-1-yl)phenyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[2-[3,5-di(dibenzothiophen-1-yl)phenyl]phenyl]benzonitrile
PubChem CID146354936
Molecular FormulaC43H25NS2
Molecular Weight619.81 g/mol
Exact Mass619.14
IUPAC Name2-[2-[3,5-di(dibenzothiophen-1-yl)phenyl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccccc1-c1cc(-c2cccc3sc4ccccc4c23)cc(-c2cccc3sc4ccccc4c23)c1
InChIInChI=1S/C43H25NS2/c44-26-27-11-1-2-12-31(27)35-14-4-3-13-32(35)28-23-29(33-17-9-21-40-42(33)36-15-5-7-19-38(36)45-40)25-30(24-28)34-18-10-22-41-43(34)37-16-6-8-20-39(37)46-41/h1-25H
InChIKeyGZVJIQFVCWVDIU-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-(2-cyanophenyl)-5-[3,5-di(dibenzothiophen-1-yl)phenyl]phenyl]benzonitrile
CID 146354734
2-[2-(5-dibenzothiophen-1-yl-2-dibenzothiophen-2-ylphenyl)phenyl]benzonitrile
CID 146354847
2-(3-dibenzothiophen-1-yl-5-dibenzothiophen-2-ylphenyl)benzonitrile
CID 146355471
2-[3,5-di(dibenzothiophen-1-yl)-4-phenylphenyl]benzonitrile
CID 146354938
2-[2-[3,5-di(dibenzothiophen-2-yl)phenyl]phenyl]benzonitrile
CID 146354834
8-[3-[2-(2-cyanophenyl)phenyl]-5-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile
CID 146354620
2-(5-dibenzofuran-2-yl-2-dibenzothiophen-1-ylphenyl)benzonitrile
CID 146355647
2-[3-(2-cyanophenyl)-5-[3,5-di(dibenzothiophen-3-yl)phenyl]phenyl]benzonitrile
CID 146355434
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
1-(3-chloro-5-phenylphenyl)dibenzothiophene
CID 175911263
1-phenyldibenzothiophene;hydrobromide
CID 174679709
2-(5-dibenzothiophen-2-yl-2-dibenzothiophen-3-ylphenyl)benzonitrile;2-[2,5-di(dibenzothiophen-1-yl)-4-phenylphenyl]benzonitrile;3-[3,6-di(dibenzothiophen-1-yl)-2-phenylphenyl]benzonitrile;2-[3-[2,5-di(dibenzothiophen-1-yl)phenyl]-5-phenylphenyl]benzonitrile
CID 159314364

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3,5-di(dibenzothiophen-1-yl)phenyl]phenyl]benzonitrile?
The IUPAC name of 2-[2-[3,5-di(dibenzothiophen-1-yl)phenyl]phenyl]benzonitrile (CID 146354936) is 2-[2-[3,5-di(dibenzothiophen-1-yl)phenyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[2-[3,5-di(dibenzothiophen-1-yl)phenyl]phenyl]benzonitrile?
The canonical SMILES for 2-[2-[3,5-di(dibenzothiophen-1-yl)phenyl]phenyl]benzonitrile is N#Cc1ccccc1-c1ccccc1-c1cc(-c2cccc3sc4ccccc4c23)cc(-c2cccc3sc4ccccc4c23)c1.
What is the InChIKey of 2-[2-[3,5-di(dibenzothiophen-1-yl)phenyl]phenyl]benzonitrile?
The InChIKey is GZVJIQFVCWVDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25NS2/c44-26-27-11-1-2-12-31(27)35-14-4-3-13-32(35)28-23-29(33-17-9-21-40-42(33)36-15-5-7-19-38(36)45-40)25-30(24-28)34-18-10-22-41-43(34)37-16-6-8-20-39(37)46-41/h1-25H.
What are the key properties of 2-[2-[3,5-di(dibenzothiophen-1-yl)phenyl]phenyl]benzonitrile?
2-[2-[3,5-di(dibenzothiophen-1-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-[2-[3,5-di(dibenzothiophen-1-yl)phenyl]phenyl]benzonitrile is sourced from PubChem (CID 146354936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).