2-(3-dibenzofuran-3-yl-5-dibenzothiophen-3-ylphenyl)benzene-1,4-dicarbonitrile

C38H20N2OS — CID 146355597

IUPAC2-(3-dibenzofuran-3-yl-5-dibenzothiophen-3-ylphenyl)benzene-1,4-dicarbonitrile
SMILESN#Cc1ccc(C#N)c(-c2cc(-c3ccc4c(c3)oc3ccccc34)cc(-c3ccc4c(c3)sc3ccccc34)c2)c1
InChIInChI=1S/C38H20N2OS/c39-21-23-9-10-26(22-40)34(15-23)29-17-27(24-11-13-31-30-5-1-3-7-35(30)41-36(31)19-24)16-28(18-29)25-12-14-33-32-6-2-4-8-37(32)42-38(33)20-25/h1-20H
InChIKeyLDNOOEPCPJKFFD-UHFFFAOYSA-N
MW552.66 g/mol
LogP10.70
Rot. Bonds3

About 2-(3-dibenzofuran-3-yl-5-dibenzothiophen-3-ylphenyl)benzene-1,4-dicarbonitrile

2-(3-dibenzofuran-3-yl-5-dibenzothiophen-3-ylphenyl)benzene-1,4-dicarbonitrile (PubChem CID 146355597) has the molecular formula C38H20N2OS and a molecular weight of 552.66 g/mol. Its IUPAC name is 2-(3-dibenzofuran-3-yl-5-dibenzothiophen-3-ylphenyl)benzene-1,4-dicarbonitrile.

Molecular Properties

Compound Name2-(3-dibenzofuran-3-yl-5-dibenzothiophen-3-ylphenyl)benzene-1,4-dicarbonitrile
PubChem CID146355597
Molecular FormulaC38H20N2OS
Molecular Weight552.66 g/mol
Exact Mass552.13
IUPAC Name2-(3-dibenzofuran-3-yl-5-dibenzothiophen-3-ylphenyl)benzene-1,4-dicarbonitrile
SMILESN#Cc1ccc(C#N)c(-c2cc(-c3ccc4c(c3)oc3ccccc34)cc(-c3ccc4c(c3)sc3ccccc34)c2)c1
InChIInChI=1S/C38H20N2OS/c39-21-23-9-10-26(22-40)34(15-23)29-17-27(24-11-13-31-30-5-1-3-7-35(30)41-36(31)19-24)16-28(18-29)25-12-14-33-32-6-2-4-8-37(32)42-38(33)20-25/h1-20H
InChIKeyLDNOOEPCPJKFFD-UHFFFAOYSA-N
XLogP10.70
TPSA60.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.66
LogP ≤ 510.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-dibenzofuran-2-yl-5-dibenzothiophen-3-ylphenyl)benzonitrile
CID 146355146
7-(4-dibenzofuran-3-yl-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl)dibenzofuran-3-carbonitrile
CID 138736824
4-[3,5-di(dibenzofuran-3-yl)phenyl]benzene-1,3-dicarbonitrile
CID 146354641
8-[3-(2-cyanophenyl)-5-dibenzofuran-3-ylphenyl]dibenzofuran-2-carbonitrile
CID 146353784
3-(3-dibenzofuran-3-yl-5-dibenzothiophen-4-ylphenyl)benzonitrile
CID 146354219
2-[3-(2-cyanophenyl)-5-[3,5-di(dibenzothiophen-3-yl)phenyl]phenyl]benzonitrile
CID 146355434
7-[4-(8-cyanodibenzothiophen-3-yl)-2-(2-cyanophenyl)phenyl]dibenzofuran-2-carbonitrile
CID 146355177
8-[3-(2-cyanophenyl)-4-dibenzothiophen-3-ylphenyl]dibenzofuran-2-carbonitrile
CID 146355181
8-[3-(8-cyanodibenzothiophen-3-yl)-5-(2-cyanophenyl)phenyl]dibenzothiophene-2-carbonitrile
CID 146354955
2-dibenzofuran-3-yl-6-dibenzothiophen-3-yl-4-phenylbenzonitrile
CID 146355593
4-(3-dibenzofuran-4-yl-5-dibenzothiophen-2-ylphenyl)benzene-1,3-dicarbonitrile
CID 146355148
2-(3-cyanophenyl)-4-dibenzofuran-3-yl-6-dibenzothiophen-3-ylbenzonitrile;2-(4-cyanophenyl)-6-dibenzofuran-3-yl-4-dibenzothiophen-3-ylbenzonitrile;4-(3-cyanophenyl)-2-dibenzofuran-3-yl-6-dibenzothiophen-3-ylbenzonitrile;4-(4-cyanophenyl)-2-dibenzofuran-3-yl-6-dibenzothiophen-3-ylbenzonitrile;4-dibenzofuran-3-yl-6-dibenzothiophen-3-yl-2-phenylbenzene-1,3-dicarbonitrile
CID 161473493

Frequently Asked Questions

What is the IUPAC name of 2-(3-dibenzofuran-3-yl-5-dibenzothiophen-3-ylphenyl)benzene-1,4-dicarbonitrile?
The IUPAC name of 2-(3-dibenzofuran-3-yl-5-dibenzothiophen-3-ylphenyl)benzene-1,4-dicarbonitrile (CID 146355597) is 2-(3-dibenzofuran-3-yl-5-dibenzothiophen-3-ylphenyl)benzene-1,4-dicarbonitrile.
What is the SMILES notation for 2-(3-dibenzofuran-3-yl-5-dibenzothiophen-3-ylphenyl)benzene-1,4-dicarbonitrile?
The canonical SMILES for 2-(3-dibenzofuran-3-yl-5-dibenzothiophen-3-ylphenyl)benzene-1,4-dicarbonitrile is N#Cc1ccc(C#N)c(-c2cc(-c3ccc4c(c3)oc3ccccc34)cc(-c3ccc4c(c3)sc3ccccc34)c2)c1.
What is the InChIKey of 2-(3-dibenzofuran-3-yl-5-dibenzothiophen-3-ylphenyl)benzene-1,4-dicarbonitrile?
The InChIKey is LDNOOEPCPJKFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H20N2OS/c39-21-23-9-10-26(22-40)34(15-23)29-17-27(24-11-13-31-30-5-1-3-7-35(30)41-36(31)19-24)16-28(18-29)25-12-14-33-32-6-2-4-8-37(32)42-38(33)20-25/h1-20H.
What are the key properties of 2-(3-dibenzofuran-3-yl-5-dibenzothiophen-3-ylphenyl)benzene-1,4-dicarbonitrile?
2-(3-dibenzofuran-3-yl-5-dibenzothiophen-3-ylphenyl)benzene-1,4-dicarbonitrile has a molecular weight of 552.66 g/mol, XLogP of 10.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-dibenzofuran-3-yl-5-dibenzothiophen-3-ylphenyl)benzene-1,4-dicarbonitrile is sourced from PubChem (CID 146355597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).