4-[6-(3-cyanophenyl)dibenzofuran-4-yl]-2,6-diphenylbenzonitrile

C38H22N2O — CID 176994431

IUPAC4-[6-(3-cyanophenyl)dibenzofuran-4-yl]-2,6-diphenylbenzonitrile
SMILESN#Cc1cccc(-c2cccc3c2oc2c(-c4cc(-c5ccccc5)c(C#N)c(-c5ccccc5)c4)cccc23)c1
InChIInChI=1S/C38H22N2O/c39-23-25-10-7-15-28(20-25)30-16-8-18-32-33-19-9-17-31(38(33)41-37(30)32)29-21-34(26-11-3-1-4-12-26)36(24-40)35(22-29)27-13-5-2-6-14-27/h1-22H
InChIKeyBJXROXWKGMKZLG-UHFFFAOYSA-N
MW522.61 g/mol
LogP10.00
Rot. Bonds4

About 4-[6-(3-cyanophenyl)dibenzofuran-4-yl]-2,6-diphenylbenzonitrile

4-[6-(3-cyanophenyl)dibenzofuran-4-yl]-2,6-diphenylbenzonitrile (PubChem CID 176994431) has the molecular formula C38H22N2O and a molecular weight of 522.61 g/mol. Its IUPAC name is 4-[6-(3-cyanophenyl)dibenzofuran-4-yl]-2,6-diphenylbenzonitrile.

Molecular Properties

Compound Name4-[6-(3-cyanophenyl)dibenzofuran-4-yl]-2,6-diphenylbenzonitrile
PubChem CID176994431
Molecular FormulaC38H22N2O
Molecular Weight522.61 g/mol
Exact Mass522.17
IUPAC Name4-[6-(3-cyanophenyl)dibenzofuran-4-yl]-2,6-diphenylbenzonitrile
SMILESN#Cc1cccc(-c2cccc3c2oc2c(-c4cc(-c5ccccc5)c(C#N)c(-c5ccccc5)c4)cccc23)c1
InChIInChI=1S/C38H22N2O/c39-23-25-10-7-15-28(20-25)30-16-8-18-32-33-19-9-17-31(38(33)41-37(30)32)29-21-34(26-11-3-1-4-12-26)36(24-40)35(22-29)27-13-5-2-6-14-27/h1-22H
InChIKeyBJXROXWKGMKZLG-UHFFFAOYSA-N
XLogP10.00
TPSA60.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.61
LogP ≤ 510.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(6-dibenzofuran-4-yldibenzofuran-4-yl)benzonitrile
CID 146266788
2-[3,5-di(dibenzofuran-4-yl)phenyl]-6-phenylbenzonitrile
CID 146353744
2-(3-cyanophenyl)-4-dibenzofuran-2-yl-6-dibenzofuran-4-ylbenzonitrile
CID 146355229
2,6-bis(4-dibenzofuran-4-ylphenyl)benzene-1,4-dicarbonitrile
CID 90393112
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
2-(2-cyanophenyl)-4-dibenzofuran-1-yl-6-dibenzofuran-4-ylbenzonitrile;2-(2-cyanophenyl)-6-dibenzofuran-1-yl-4-dibenzofuran-4-ylbenzonitrile;2-(3-cyanophenyl)-6-dibenzofuran-1-yl-4-dibenzofuran-4-ylbenzonitrile;4-(2-cyanophenyl)-2-dibenzofuran-1-yl-6-dibenzofuran-4-ylbenzonitrile;2-(3-dibenzofuran-1-yl-5-dibenzofuran-4-ylphenyl)benzene-1,3-dicarbonitrile
CID 159057722
3-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]benzonitrile
CID 134317886
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
3-(3-dibenzofuran-3-yl-5-dibenzofuran-4-ylphenyl)benzonitrile
CID 146354479
2-(3-cyanophenyl)-4-dibenzofuran-2-yl-6-dibenzofuran-4-ylbenzene-1,3-dicarbonitrile
CID 146355240
2-(3-cyanophenyl)-4-dibenzothiophen-1-yl-6-dibenzothiophen-2-ylbenzonitrile
CID 146354136

Frequently Asked Questions

What is the IUPAC name of 4-[6-(3-cyanophenyl)dibenzofuran-4-yl]-2,6-diphenylbenzonitrile?
The IUPAC name of 4-[6-(3-cyanophenyl)dibenzofuran-4-yl]-2,6-diphenylbenzonitrile (CID 176994431) is 4-[6-(3-cyanophenyl)dibenzofuran-4-yl]-2,6-diphenylbenzonitrile.
What is the SMILES notation for 4-[6-(3-cyanophenyl)dibenzofuran-4-yl]-2,6-diphenylbenzonitrile?
The canonical SMILES for 4-[6-(3-cyanophenyl)dibenzofuran-4-yl]-2,6-diphenylbenzonitrile is N#Cc1cccc(-c2cccc3c2oc2c(-c4cc(-c5ccccc5)c(C#N)c(-c5ccccc5)c4)cccc23)c1.
What is the InChIKey of 4-[6-(3-cyanophenyl)dibenzofuran-4-yl]-2,6-diphenylbenzonitrile?
The InChIKey is BJXROXWKGMKZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N2O/c39-23-25-10-7-15-28(20-25)30-16-8-18-32-33-19-9-17-31(38(33)41-37(30)32)29-21-34(26-11-3-1-4-12-26)36(24-40)35(22-29)27-13-5-2-6-14-27/h1-22H.
What are the key properties of 4-[6-(3-cyanophenyl)dibenzofuran-4-yl]-2,6-diphenylbenzonitrile?
4-[6-(3-cyanophenyl)dibenzofuran-4-yl]-2,6-diphenylbenzonitrile has a molecular weight of 522.61 g/mol, XLogP of 10.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3-cyanophenyl)dibenzofuran-4-yl]-2,6-diphenylbenzonitrile is sourced from PubChem (CID 176994431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).