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

C37H21NOS2 — CID 146354820

IUPAC2-[3,5-di(dibenzothiophen-2-yl)phenyl]-3-hydroxybenzonitrile
SMILESN#Cc1cccc(O)c1-c1cc(-c2ccc3sc4ccccc4c3c2)cc(-c2ccc3sc4ccccc4c3c2)c1
InChIInChI=1S/C37H21NOS2/c38-21-24-6-5-9-32(39)37(24)27-17-25(22-12-14-35-30(19-22)28-7-1-3-10-33(28)40-35)16-26(18-27)23-13-15-36-31(20-23)29-8-2-4-11-34(29)41-36/h1-20,39H
InChIKeyJTCHMTURTMQIEE-UHFFFAOYSA-N
MW559.72 g/mol
LogP11.00
Rot. Bonds3

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

2-[3,5-di(dibenzothiophen-2-yl)phenyl]-3-hydroxybenzonitrile (PubChem CID 146354820) has the molecular formula C37H21NOS2 and a molecular weight of 559.72 g/mol. Its IUPAC name is 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-3-hydroxybenzonitrile.

Molecular Properties

Compound Name2-[3,5-di(dibenzothiophen-2-yl)phenyl]-3-hydroxybenzonitrile
PubChem CID146354820
Molecular FormulaC37H21NOS2
Molecular Weight559.72 g/mol
Exact Mass559.11
IUPAC Name2-[3,5-di(dibenzothiophen-2-yl)phenyl]-3-hydroxybenzonitrile
SMILESN#Cc1cccc(O)c1-c1cc(-c2ccc3sc4ccccc4c3c2)cc(-c2ccc3sc4ccccc4c3c2)c1
InChIInChI=1S/C37H21NOS2/c38-21-24-6-5-9-32(39)37(24)27-17-25(22-12-14-35-30(19-22)28-7-1-3-10-33(28)40-35)16-26(18-27)23-13-15-36-31(20-23)29-8-2-4-11-34(29)41-36/h1-20,39H
InChIKeyJTCHMTURTMQIEE-UHFFFAOYSA-N
XLogP11.00
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.72
LogP ≤ 511.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-cyano-3,5-di(dibenzothiophen-2-yl)phenyl]benzene-1,3-dicarbonitrile
CID 146355381
2-[2-[3,5-di(dibenzothiophen-2-yl)phenyl]phenyl]benzonitrile
CID 146354834
2-[3-(2-cyanophenyl)-5-(3-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)phenyl]benzonitrile
CID 146355461
2-[4-cyano-3,5-di(dibenzothiophen-2-yl)phenyl]benzene-1,3-dicarbonitrile
CID 146355370
2-(3-dibenzothiophen-1-yl-5-dibenzothiophen-2-ylphenyl)benzonitrile
CID 146355471
5-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylbenzonitrile
CID 146355406
2-[4-[2,6-di(dibenzothiophen-2-yl)phenyl]phenyl]benzonitrile
CID 146354860
8-[3-[2-(2-cyanophenyl)phenyl]-5-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile
CID 146354620
8-[3-[3-cyano-4-(2-cyanophenyl)phenyl]-5-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile
CID 146354830
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
2-[3-(2-cyanophenyl)-5-[3,5-di(dibenzothiophen-3-yl)phenyl]phenyl]benzonitrile
CID 146355434
3-(2-dibenzothiophen-2-ylphenyl)benzene-1,2-dicarbonitrile
CID 122433644

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-3-hydroxybenzonitrile?
The IUPAC name of 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-3-hydroxybenzonitrile (CID 146354820) is 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-3-hydroxybenzonitrile.
What is the SMILES notation for 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-3-hydroxybenzonitrile?
The canonical SMILES for 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-3-hydroxybenzonitrile is N#Cc1cccc(O)c1-c1cc(-c2ccc3sc4ccccc4c3c2)cc(-c2ccc3sc4ccccc4c3c2)c1.
What is the InChIKey of 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-3-hydroxybenzonitrile?
The InChIKey is JTCHMTURTMQIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21NOS2/c38-21-24-6-5-9-32(39)37(24)27-17-25(22-12-14-35-30(19-22)28-7-1-3-10-33(28)40-35)16-26(18-27)23-13-15-36-31(20-23)29-8-2-4-11-34(29)41-36/h1-20,39H.
What are the key properties of 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-3-hydroxybenzonitrile?
2-[3,5-di(dibenzothiophen-2-yl)phenyl]-3-hydroxybenzonitrile has a molecular weight of 559.72 g/mol, XLogP of 11.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-3-hydroxybenzonitrile is sourced from PubChem (CID 146354820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).