3-(2-dibenzothiophen-1-yl-5-dibenzothiophen-2-ylphenyl)-5-phenylbenzonitrile

C43H25NS2 — CID 146354114

IUPAC3-(2-dibenzothiophen-1-yl-5-dibenzothiophen-2-ylphenyl)-5-phenylbenzonitrile
SMILESN#Cc1cc(-c2ccccc2)cc(-c2cc(-c3ccc4sc5ccccc5c4c3)ccc2-c2cccc3sc4ccccc4c23)c1
InChIInChI=1S/C43H25NS2/c44-26-27-21-31(28-9-2-1-3-10-28)23-32(22-27)37-24-29(30-18-20-41-38(25-30)34-11-4-6-14-39(34)45-41)17-19-33(37)35-13-8-16-42-43(35)36-12-5-7-15-40(36)46-42/h1-25H
InChIKeyZVZNNOVEEBQTGN-UHFFFAOYSA-N
MW619.81 g/mol
LogP12.96
Rot. Bonds4

About 3-(2-dibenzothiophen-1-yl-5-dibenzothiophen-2-ylphenyl)-5-phenylbenzonitrile

3-(2-dibenzothiophen-1-yl-5-dibenzothiophen-2-ylphenyl)-5-phenylbenzonitrile (PubChem CID 146354114) has the molecular formula C43H25NS2 and a molecular weight of 619.81 g/mol. Its IUPAC name is 3-(2-dibenzothiophen-1-yl-5-dibenzothiophen-2-ylphenyl)-5-phenylbenzonitrile.

Molecular Properties

Compound Name3-(2-dibenzothiophen-1-yl-5-dibenzothiophen-2-ylphenyl)-5-phenylbenzonitrile
PubChem CID146354114
Molecular FormulaC43H25NS2
Molecular Weight619.81 g/mol
Exact Mass619.14
IUPAC Name3-(2-dibenzothiophen-1-yl-5-dibenzothiophen-2-ylphenyl)-5-phenylbenzonitrile
SMILESN#Cc1cc(-c2ccccc2)cc(-c2cc(-c3ccc4sc5ccccc5c4c3)ccc2-c2cccc3sc4ccccc4c23)c1
InChIInChI=1S/C43H25NS2/c44-26-27-21-31(28-9-2-1-3-10-28)23-32(22-27)37-24-29(30-18-20-41-38(25-30)34-11-4-6-14-39(34)45-41)17-19-33(37)35-13-8-16-42-43(35)36-12-5-7-15-40(36)46-42/h1-25H
InChIKeyZVZNNOVEEBQTGN-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-[2,5-di(dibenzothiophen-2-yl)phenyl]-5-phenylbenzonitrile
CID 146354226
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
3-(5-dibenzothiophen-2-yl-2-dibenzothiophen-3-ylphenyl)-5-phenylbenzonitrile
CID 146354841
2-(3-cyanophenyl)-6-dibenzothiophen-1-yl-4-dibenzothiophen-2-ylbenzonitrile
CID 146354116
2-(3-cyanophenyl)-4-dibenzothiophen-1-yl-6-dibenzothiophen-2-ylbenzonitrile
CID 146354136
3-[2,5-di(dibenzothiophen-2-yl)phenyl]benzonitrile
CID 146355551
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
2-(3-dibenzothiophen-1-yl-5-dibenzothiophen-2-ylphenyl)benzonitrile
CID 146355471
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-(2-dibenzofuran-4-yl-5-dibenzothiophen-3-ylphenyl)-5-phenylbenzonitrile
CID 146355644
3-(2-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)benzonitrile
CID 146354103
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

Frequently Asked Questions

What is the IUPAC name of 3-(2-dibenzothiophen-1-yl-5-dibenzothiophen-2-ylphenyl)-5-phenylbenzonitrile?
The IUPAC name of 3-(2-dibenzothiophen-1-yl-5-dibenzothiophen-2-ylphenyl)-5-phenylbenzonitrile (CID 146354114) is 3-(2-dibenzothiophen-1-yl-5-dibenzothiophen-2-ylphenyl)-5-phenylbenzonitrile.
What is the SMILES notation for 3-(2-dibenzothiophen-1-yl-5-dibenzothiophen-2-ylphenyl)-5-phenylbenzonitrile?
The canonical SMILES for 3-(2-dibenzothiophen-1-yl-5-dibenzothiophen-2-ylphenyl)-5-phenylbenzonitrile is N#Cc1cc(-c2ccccc2)cc(-c2cc(-c3ccc4sc5ccccc5c4c3)ccc2-c2cccc3sc4ccccc4c23)c1.
What is the InChIKey of 3-(2-dibenzothiophen-1-yl-5-dibenzothiophen-2-ylphenyl)-5-phenylbenzonitrile?
The InChIKey is ZVZNNOVEEBQTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25NS2/c44-26-27-21-31(28-9-2-1-3-10-28)23-32(22-27)37-24-29(30-18-20-41-38(25-30)34-11-4-6-14-39(34)45-41)17-19-33(37)35-13-8-16-42-43(35)36-12-5-7-15-40(36)46-42/h1-25H.
What are the key properties of 3-(2-dibenzothiophen-1-yl-5-dibenzothiophen-2-ylphenyl)-5-phenylbenzonitrile?
3-(2-dibenzothiophen-1-yl-5-dibenzothiophen-2-ylphenyl)-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-dibenzothiophen-1-yl-5-dibenzothiophen-2-ylphenyl)-5-phenylbenzonitrile is sourced from PubChem (CID 146354114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).