3-(3-dibenzofuran-3-yl-5-dibenzothiophen-4-ylphenyl)benzonitrile

C37H21NOS — CID 146354219

IUPAC3-(3-dibenzofuran-3-yl-5-dibenzothiophen-4-ylphenyl)benzonitrile
SMILESN#Cc1cccc(-c2cc(-c3ccc4c(c3)oc3ccccc34)cc(-c3cccc4c3sc3ccccc34)c2)c1
InChIInChI=1S/C37H21NOS/c38-22-23-7-5-8-24(17-23)26-18-27(25-15-16-31-30-9-1-3-13-34(30)39-35(31)21-25)20-28(19-26)29-11-6-12-33-32-10-2-4-14-36(32)40-37(29)33/h1-21H
InChIKeyKMUYDGHJFXGIQG-UHFFFAOYSA-N
MW527.65 g/mol
LogP10.83
Rot. Bonds3

About 3-(3-dibenzofuran-3-yl-5-dibenzothiophen-4-ylphenyl)benzonitrile

3-(3-dibenzofuran-3-yl-5-dibenzothiophen-4-ylphenyl)benzonitrile (PubChem CID 146354219) has the molecular formula C37H21NOS and a molecular weight of 527.65 g/mol. Its IUPAC name is 3-(3-dibenzofuran-3-yl-5-dibenzothiophen-4-ylphenyl)benzonitrile.

Molecular Properties

Compound Name3-(3-dibenzofuran-3-yl-5-dibenzothiophen-4-ylphenyl)benzonitrile
PubChem CID146354219
Molecular FormulaC37H21NOS
Molecular Weight527.65 g/mol
Exact Mass527.13
IUPAC Name3-(3-dibenzofuran-3-yl-5-dibenzothiophen-4-ylphenyl)benzonitrile
SMILESN#Cc1cccc(-c2cc(-c3ccc4c(c3)oc3ccccc34)cc(-c3cccc4c3sc3ccccc34)c2)c1
InChIInChI=1S/C37H21NOS/c38-22-23-7-5-8-24(17-23)26-18-27(25-15-16-31-30-9-1-3-13-34(30)39-35(31)21-25)20-28(19-26)29-11-6-12-33-32-10-2-4-14-36(32)40-37(29)33/h1-21H
InChIKeyKMUYDGHJFXGIQG-UHFFFAOYSA-N
XLogP10.83
TPSA36.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.65
LogP ≤ 510.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-[3-(3-cyanophenyl)-5-dibenzothiophen-4-ylphenyl]dibenzothiophene-2-carbonitrile
CID 146354725
3-(2-dibenzofuran-2-yl-5-dibenzothiophen-4-ylphenyl)-5-phenylbenzonitrile
CID 146355648
3-dibenzothiophen-4-yl-5-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]benzonitrile
CID 90393153
3-(3-dibenzofuran-3-yl-5-dibenzofuran-4-ylphenyl)benzonitrile
CID 146354479
3-[3-[4-dibenzothiophen-4-yl-6-[9-(3-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168774611
3-dibenzothiophen-4-yl-5-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]benzonitrile
CID 90393176
3-[3,5-di(dibenzothiophen-4-yl)phenyl]-5-phenylbenzonitrile
CID 146354722
2-(3-dibenzofuran-3-yl-5-dibenzothiophen-3-ylphenyl)benzene-1,4-dicarbonitrile
CID 146355597
2-dibenzofuran-3-yl-4-(3-dibenzothiophen-4-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 139404336
2-dibenzofuran-3-yl-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 154626584
6-[3-(3-cyanophenyl)-5-dibenzofuran-3-ylphenyl]dibenzofuran-2-carbonitrile
CID 146355274
3-[4-(3-cyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-(6-dibenzothiophen-4-yldibenzothiophen-3-yl)benzonitrile
CID 155377145

Frequently Asked Questions

What is the IUPAC name of 3-(3-dibenzofuran-3-yl-5-dibenzothiophen-4-ylphenyl)benzonitrile?
The IUPAC name of 3-(3-dibenzofuran-3-yl-5-dibenzothiophen-4-ylphenyl)benzonitrile (CID 146354219) is 3-(3-dibenzofuran-3-yl-5-dibenzothiophen-4-ylphenyl)benzonitrile.
What is the SMILES notation for 3-(3-dibenzofuran-3-yl-5-dibenzothiophen-4-ylphenyl)benzonitrile?
The canonical SMILES for 3-(3-dibenzofuran-3-yl-5-dibenzothiophen-4-ylphenyl)benzonitrile is N#Cc1cccc(-c2cc(-c3ccc4c(c3)oc3ccccc34)cc(-c3cccc4c3sc3ccccc34)c2)c1.
What is the InChIKey of 3-(3-dibenzofuran-3-yl-5-dibenzothiophen-4-ylphenyl)benzonitrile?
The InChIKey is KMUYDGHJFXGIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21NOS/c38-22-23-7-5-8-24(17-23)26-18-27(25-15-16-31-30-9-1-3-13-34(30)39-35(31)21-25)20-28(19-26)29-11-6-12-33-32-10-2-4-14-36(32)40-37(29)33/h1-21H.
What are the key properties of 3-(3-dibenzofuran-3-yl-5-dibenzothiophen-4-ylphenyl)benzonitrile?
3-(3-dibenzofuran-3-yl-5-dibenzothiophen-4-ylphenyl)benzonitrile has a molecular weight of 527.65 g/mol, XLogP of 10.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-dibenzofuran-3-yl-5-dibenzothiophen-4-ylphenyl)benzonitrile is sourced from PubChem (CID 146354219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).