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

C37H21NS2 — CID 146355471

IUPAC2-(3-dibenzothiophen-1-yl-5-dibenzothiophen-2-ylphenyl)benzonitrile
SMILESN#Cc1ccccc1-c1cc(-c2ccc3sc4ccccc4c3c2)cc(-c2cccc3sc4ccccc4c23)c1
InChIInChI=1S/C37H21NS2/c38-22-24-8-1-2-9-28(24)26-18-25(23-16-17-35-32(21-23)30-10-3-5-13-33(30)39-35)19-27(20-26)29-12-7-15-36-37(29)31-11-4-6-14-34(31)40-36/h1-21H
InChIKeyNMXXHUKEMMEXCF-UHFFFAOYSA-N
MW543.72 g/mol
LogP11.30
Rot. Bonds3

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

2-(3-dibenzothiophen-1-yl-5-dibenzothiophen-2-ylphenyl)benzonitrile (PubChem CID 146355471) has the molecular formula C37H21NS2 and a molecular weight of 543.72 g/mol. Its IUPAC name is 2-(3-dibenzothiophen-1-yl-5-dibenzothiophen-2-ylphenyl)benzonitrile.

Molecular Properties

Compound Name2-(3-dibenzothiophen-1-yl-5-dibenzothiophen-2-ylphenyl)benzonitrile
PubChem CID146355471
Molecular FormulaC37H21NS2
Molecular Weight543.72 g/mol
Exact Mass543.11
IUPAC Name2-(3-dibenzothiophen-1-yl-5-dibenzothiophen-2-ylphenyl)benzonitrile
SMILESN#Cc1ccccc1-c1cc(-c2ccc3sc4ccccc4c3c2)cc(-c2cccc3sc4ccccc4c23)c1
InChIInChI=1S/C37H21NS2/c38-22-24-8-1-2-9-28(24)26-18-25(23-16-17-35-32(21-23)30-10-3-5-13-33(30)39-35)19-27(20-26)29-12-7-15-36-37(29)31-11-4-6-14-34(31)40-36/h1-21H
InChIKeyNMXXHUKEMMEXCF-UHFFFAOYSA-N
XLogP11.30
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.72
LogP ≤ 511.30
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-[3-(2-cyanophenyl)-5-(3-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)phenyl]benzonitrile
CID 146355461
2-[2-[3,5-di(dibenzothiophen-2-yl)phenyl]phenyl]benzonitrile
CID 146354834
2-[2-[3,5-di(dibenzothiophen-1-yl)phenyl]phenyl]benzonitrile
CID 146354936
2-[2-(5-dibenzothiophen-1-yl-2-dibenzothiophen-2-ylphenyl)phenyl]benzonitrile
CID 146354847
2-[3-(2-cyanophenyl)-5-[3,5-di(dibenzothiophen-3-yl)phenyl]phenyl]benzonitrile
CID 146355434
5-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylbenzonitrile
CID 146355406
8-[3-[2-(2-cyanophenyl)phenyl]-5-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile
CID 146354620
2-[4-(3-dibenzothiophen-1-yl-5-dibenzothiophen-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 171402433
2-[3,5-di(dibenzothiophen-2-yl)-4-phenylphenyl]benzonitrile
CID 156567011
2-[4-[2,6-di(dibenzothiophen-2-yl)phenyl]phenyl]benzonitrile
CID 146354860
3-(2-dibenzothiophen-1-yl-5-dibenzothiophen-2-ylphenyl)-5-phenylbenzonitrile
CID 146354114

Frequently Asked Questions

What is the IUPAC name of 2-(3-dibenzothiophen-1-yl-5-dibenzothiophen-2-ylphenyl)benzonitrile?
The IUPAC name of 2-(3-dibenzothiophen-1-yl-5-dibenzothiophen-2-ylphenyl)benzonitrile (CID 146355471) is 2-(3-dibenzothiophen-1-yl-5-dibenzothiophen-2-ylphenyl)benzonitrile.
What is the SMILES notation for 2-(3-dibenzothiophen-1-yl-5-dibenzothiophen-2-ylphenyl)benzonitrile?
The canonical SMILES for 2-(3-dibenzothiophen-1-yl-5-dibenzothiophen-2-ylphenyl)benzonitrile is N#Cc1ccccc1-c1cc(-c2ccc3sc4ccccc4c3c2)cc(-c2cccc3sc4ccccc4c23)c1.
What is the InChIKey of 2-(3-dibenzothiophen-1-yl-5-dibenzothiophen-2-ylphenyl)benzonitrile?
The InChIKey is NMXXHUKEMMEXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21NS2/c38-22-24-8-1-2-9-28(24)26-18-25(23-16-17-35-32(21-23)30-10-3-5-13-33(30)39-35)19-27(20-26)29-12-7-15-36-37(29)31-11-4-6-14-34(31)40-36/h1-21H.
What are the key properties of 2-(3-dibenzothiophen-1-yl-5-dibenzothiophen-2-ylphenyl)benzonitrile?
2-(3-dibenzothiophen-1-yl-5-dibenzothiophen-2-ylphenyl)benzonitrile has a molecular weight of 543.72 g/mol, XLogP of 11.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-dibenzothiophen-1-yl-5-dibenzothiophen-2-ylphenyl)benzonitrile is sourced from PubChem (CID 146355471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).