3-[3,5-di(dibenzofuran-2-yl)-2,6-dimethylphenyl]benzonitrile

C39H25NO2 — CID 146354557

IUPAC3-[3,5-di(dibenzofuran-2-yl)-2,6-dimethylphenyl]benzonitrile
SMILESCc1c(-c2ccc3oc4ccccc4c3c2)cc(-c2ccc3oc4ccccc4c3c2)c(C)c1-c1cccc(C#N)c1
InChIInChI=1S/C39H25NO2/c1-23-31(26-14-16-37-33(19-26)29-10-3-5-12-35(29)41-37)21-32(24(2)39(23)28-9-7-8-25(18-28)22-40)27-15-17-38-34(20-27)30-11-4-6-13-36(30)42-38/h3-21H,1-2H3
InChIKeyXPYOQIVZYDPFLZ-UHFFFAOYSA-N
MW539.63 g/mol
LogP10.97
Rot. Bonds3

About 3-[3,5-di(dibenzofuran-2-yl)-2,6-dimethylphenyl]benzonitrile

3-[3,5-di(dibenzofuran-2-yl)-2,6-dimethylphenyl]benzonitrile (PubChem CID 146354557) has the molecular formula C39H25NO2 and a molecular weight of 539.63 g/mol. Its IUPAC name is 3-[3,5-di(dibenzofuran-2-yl)-2,6-dimethylphenyl]benzonitrile.

Molecular Properties

Compound Name3-[3,5-di(dibenzofuran-2-yl)-2,6-dimethylphenyl]benzonitrile
PubChem CID146354557
Molecular FormulaC39H25NO2
Molecular Weight539.63 g/mol
Exact Mass539.19
IUPAC Name3-[3,5-di(dibenzofuran-2-yl)-2,6-dimethylphenyl]benzonitrile
SMILESCc1c(-c2ccc3oc4ccccc4c3c2)cc(-c2ccc3oc4ccccc4c3c2)c(C)c1-c1cccc(C#N)c1
InChIInChI=1S/C39H25NO2/c1-23-31(26-14-16-37-33(19-26)29-10-3-5-12-35(29)41-37)21-32(24(2)39(23)28-9-7-8-25(18-28)22-40)27-15-17-38-34(20-27)30-11-4-6-13-36(30)42-38/h3-21H,1-2H3
InChIKeyXPYOQIVZYDPFLZ-UHFFFAOYSA-N
XLogP10.97
TPSA50.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.63
LogP ≤ 510.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-dibenzofuran-1-yl-6-dibenzofuran-2-ylphenyl)benzonitrile
CID 146355352
7-[2-(3-cyanophenyl)-3-dibenzofuran-3-ylphenyl]dibenzofuran-2-carbonitrile
CID 146353959
2-(3-cyanophenyl)-4-dibenzofuran-2-yl-6-dibenzofuran-4-ylbenzene-1,3-dicarbonitrile
CID 146355240
2-(3-cyanophenyl)-4-dibenzofuran-2-yl-6-dibenzofuran-4-ylbenzonitrile
CID 146355229
3-(3-dibenzofuran-2-yl-4-dibenzothiophen-2-ylphenyl)benzonitrile
CID 146355675
4-[3,5-di(dibenzofuran-2-yl)-4-phenylphenyl]benzonitrile
CID 146353688
3-[6-[3-dibenzofuran-2-yl-5-(4-phenylphenyl)phenyl]-2-phenylpyrimidin-4-yl]benzonitrile
CID 171584105
2-[2,3-di(dibenzofuran-2-yl)phenyl]benzonitrile;3-[2,3-di(dibenzofuran-2-yl)phenyl]benzonitrile;3-[2,6-di(dibenzofuran-1-yl)phenyl]benzonitrile;3-[2,6-di(dibenzofuran-1-yl)phenyl]-5-phenylbenzonitrile;2-[3-[2,6-di(dibenzofuran-1-yl)phenyl]-5-phenylphenyl]benzonitrile
CID 161466472
3-[2-(3-carbazol-9-yl-5-dibenzofuran-2-ylphenyl)phenyl]benzonitrile
CID 126610434
5-[4-[3,5-di(dibenzofuran-2-yl)phenyl]phenyl]benzene-1,3-dicarbonitrile
CID 146354582
2,4-di(dibenzofuran-2-yl)-6-(3-methylphenyl)benzonitrile
CID 146353730
3-(6-dibenzofuran-4-yldibenzofuran-4-yl)benzonitrile
CID 146266788

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-di(dibenzofuran-2-yl)-2,6-dimethylphenyl]benzonitrile?
The IUPAC name of 3-[3,5-di(dibenzofuran-2-yl)-2,6-dimethylphenyl]benzonitrile (CID 146354557) is 3-[3,5-di(dibenzofuran-2-yl)-2,6-dimethylphenyl]benzonitrile.
What is the SMILES notation for 3-[3,5-di(dibenzofuran-2-yl)-2,6-dimethylphenyl]benzonitrile?
The canonical SMILES for 3-[3,5-di(dibenzofuran-2-yl)-2,6-dimethylphenyl]benzonitrile is Cc1c(-c2ccc3oc4ccccc4c3c2)cc(-c2ccc3oc4ccccc4c3c2)c(C)c1-c1cccc(C#N)c1.
What is the InChIKey of 3-[3,5-di(dibenzofuran-2-yl)-2,6-dimethylphenyl]benzonitrile?
The InChIKey is XPYOQIVZYDPFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H25NO2/c1-23-31(26-14-16-37-33(19-26)29-10-3-5-12-35(29)41-37)21-32(24(2)39(23)28-9-7-8-25(18-28)22-40)27-15-17-38-34(20-27)30-11-4-6-13-36(30)42-38/h3-21H,1-2H3.
What are the key properties of 3-[3,5-di(dibenzofuran-2-yl)-2,6-dimethylphenyl]benzonitrile?
3-[3,5-di(dibenzofuran-2-yl)-2,6-dimethylphenyl]benzonitrile has a molecular weight of 539.63 g/mol, XLogP of 10.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-di(dibenzofuran-2-yl)-2,6-dimethylphenyl]benzonitrile is sourced from PubChem (CID 146354557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).