3-(3-dibenzofuran-4-yl-5-dibenzothiophen-1-ylphenyl)benzonitrile

C37H21NOS — CID 146354319

IUPAC3-(3-dibenzofuran-4-yl-5-dibenzothiophen-1-ylphenyl)benzonitrile
SMILESN#Cc1cccc(-c2cc(-c3cccc4c3oc3ccccc34)cc(-c3cccc4sc5ccccc5c34)c2)c1
InChIInChI=1S/C37H21NOS/c38-22-23-8-5-9-24(18-23)25-19-26(28-12-7-17-35-36(28)32-11-2-4-16-34(32)40-35)21-27(20-25)29-13-6-14-31-30-10-1-3-15-33(30)39-37(29)31/h1-21H
InChIKeyRFCGDZHWWGNHBL-UHFFFAOYSA-N
MW527.65 g/mol
LogP10.83
Rot. Bonds3

About 3-(3-dibenzofuran-4-yl-5-dibenzothiophen-1-ylphenyl)benzonitrile

3-(3-dibenzofuran-4-yl-5-dibenzothiophen-1-ylphenyl)benzonitrile (PubChem CID 146354319) has the molecular formula C37H21NOS and a molecular weight of 527.65 g/mol. Its IUPAC name is 3-(3-dibenzofuran-4-yl-5-dibenzothiophen-1-ylphenyl)benzonitrile.

Molecular Properties

Compound Name3-(3-dibenzofuran-4-yl-5-dibenzothiophen-1-ylphenyl)benzonitrile
PubChem CID146354319
Molecular FormulaC37H21NOS
Molecular Weight527.65 g/mol
Exact Mass527.13
IUPAC Name3-(3-dibenzofuran-4-yl-5-dibenzothiophen-1-ylphenyl)benzonitrile
SMILESN#Cc1cccc(-c2cc(-c3cccc4c3oc3ccccc34)cc(-c3cccc4sc5ccccc5c34)c2)c1
InChIInChI=1S/C37H21NOS/c38-22-23-8-5-9-24(18-23)25-19-26(28-12-7-17-35-36(28)32-11-2-4-16-34(32)40-35)21-27(20-25)29-13-6-14-31-30-10-1-3-15-33(30)39-37(29)31/h1-21H
InChIKeyRFCGDZHWWGNHBL-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

3-(3-dibenzofuran-3-yl-5-dibenzofuran-4-ylphenyl)benzonitrile
CID 146354479
3-(2-dibenzofuran-4-yl-5-dibenzothiophen-3-ylphenyl)-5-phenylbenzonitrile
CID 146355644
3-dibenzofuran-4-yl-5-[3-[4-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]benzonitrile
CID 90393086
3-dibenzofuran-4-yl-5-[3-[3-[3-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]phenyl]benzonitrile
CID 90393083
4-(3-dibenzofuran-4-yl-5-dibenzothiophen-2-ylphenyl)benzene-1,3-dicarbonitrile
CID 146355148
3-(6-dibenzofuran-4-yldibenzofuran-4-yl)benzonitrile
CID 146266788
6-[3-(3-cyanophenyl)-5-dibenzofuran-3-ylphenyl]dibenzofuran-2-carbonitrile
CID 146355274
3-(3-dibenzofuran-3-yl-5-dibenzothiophen-4-ylphenyl)benzonitrile
CID 146354219
6-(3-dibenzofuran-4-ylphenyl)dibenzofuran-2-carbonitrile
CID 121298243
4-(3-dibenzofuran-4-ylphenyl)benzonitrile
CID 90393148
3-(3-naphtho[1,2-b][1]benzofuran-5-ylphenyl)benzonitrile
CID 70847305
2-(4-dibenzofuran-4-ylphenyl)-4-[3,5-di(dibenzofuran-4-yl)phenyl]-6-phenyl-1,3,5-triazine;2-[3,5-di(dibenzofuran-4-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine;3-[4-[3,5-di(dibenzofuran-4-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 159714713

Frequently Asked Questions

What is the IUPAC name of 3-(3-dibenzofuran-4-yl-5-dibenzothiophen-1-ylphenyl)benzonitrile?
The IUPAC name of 3-(3-dibenzofuran-4-yl-5-dibenzothiophen-1-ylphenyl)benzonitrile (CID 146354319) is 3-(3-dibenzofuran-4-yl-5-dibenzothiophen-1-ylphenyl)benzonitrile.
What is the SMILES notation for 3-(3-dibenzofuran-4-yl-5-dibenzothiophen-1-ylphenyl)benzonitrile?
The canonical SMILES for 3-(3-dibenzofuran-4-yl-5-dibenzothiophen-1-ylphenyl)benzonitrile is N#Cc1cccc(-c2cc(-c3cccc4c3oc3ccccc34)cc(-c3cccc4sc5ccccc5c34)c2)c1.
What is the InChIKey of 3-(3-dibenzofuran-4-yl-5-dibenzothiophen-1-ylphenyl)benzonitrile?
The InChIKey is RFCGDZHWWGNHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21NOS/c38-22-23-8-5-9-24(18-23)25-19-26(28-12-7-17-35-36(28)32-11-2-4-16-34(32)40-35)21-27(20-25)29-13-6-14-31-30-10-1-3-15-33(30)39-37(29)31/h1-21H.
What are the key properties of 3-(3-dibenzofuran-4-yl-5-dibenzothiophen-1-ylphenyl)benzonitrile?
3-(3-dibenzofuran-4-yl-5-dibenzothiophen-1-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-4-yl-5-dibenzothiophen-1-ylphenyl)benzonitrile is sourced from PubChem (CID 146354319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).