4-dibenzofuran-3-yl-6-dibenzothiophen-2-yl-2-phenylbenzene-1,3-dicarbonitrile

C38H20N2OS — CID 146354952

IUPAC4-dibenzofuran-3-yl-6-dibenzothiophen-2-yl-2-phenylbenzene-1,3-dicarbonitrile
SMILESN#Cc1c(-c2ccc3c(c2)oc2ccccc23)cc(-c2ccc3sc4ccccc4c3c2)c(C#N)c1-c1ccccc1
InChIInChI=1S/C38H20N2OS/c39-21-32-29(24-15-17-37-31(18-24)28-11-5-7-13-36(28)42-37)20-30(33(22-40)38(32)23-8-2-1-3-9-23)25-14-16-27-26-10-4-6-12-34(26)41-35(27)19-25/h1-20H
InChIKeyKEBJWMDPXIGEGI-UHFFFAOYSA-N
MW552.66 g/mol
LogP10.70
Rot. Bonds3

About 4-dibenzofuran-3-yl-6-dibenzothiophen-2-yl-2-phenylbenzene-1,3-dicarbonitrile

4-dibenzofuran-3-yl-6-dibenzothiophen-2-yl-2-phenylbenzene-1,3-dicarbonitrile (PubChem CID 146354952) has the molecular formula C38H20N2OS and a molecular weight of 552.66 g/mol. Its IUPAC name is 4-dibenzofuran-3-yl-6-dibenzothiophen-2-yl-2-phenylbenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4-dibenzofuran-3-yl-6-dibenzothiophen-2-yl-2-phenylbenzene-1,3-dicarbonitrile
PubChem CID146354952
Molecular FormulaC38H20N2OS
Molecular Weight552.66 g/mol
Exact Mass552.13
IUPAC Name4-dibenzofuran-3-yl-6-dibenzothiophen-2-yl-2-phenylbenzene-1,3-dicarbonitrile
SMILESN#Cc1c(-c2ccc3c(c2)oc2ccccc23)cc(-c2ccc3sc4ccccc4c3c2)c(C#N)c1-c1ccccc1
InChIInChI=1S/C38H20N2OS/c39-21-32-29(24-15-17-37-31(18-24)28-11-5-7-13-36(28)42-37)20-30(33(22-40)38(32)23-8-2-1-3-9-23)25-14-16-27-26-10-4-6-12-34(26)41-35(27)19-25/h1-20H
InChIKeyKEBJWMDPXIGEGI-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-dibenzofuran-3-yl-6-dibenzothiophen-3-yl-4-phenylbenzonitrile
CID 146355593
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
2,4-di(dibenzothiophen-2-yl)-3,6-diphenylbenzonitrile
CID 146353990
4-dibenzofuran-4-yl-2-dibenzothiophen-3-yl-6-phenylbenzene-1,3-dicarbonitrile
CID 146354979
2-dibenzofuran-3-yl-4-[8-(2-dibenzothiophen-2-ylphenyl)dibenzothiophen-3-yl]-6-phenyl-1,3,5-triazine
CID 170192686
2-[8-(2-dibenzofuran-3-ylphenyl)dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 170192055
4-dibenzothiophen-1-yl-6-dibenzothiophen-3-yl-2-phenylbenzene-1,3-dicarbonitrile
CID 146354814
2-[8-(2-dibenzothiophen-2-ylphenyl)dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 170191928
4-chloro-2-dibenzofuran-3-yl-6-(4-phenylphenyl)benzonitrile
CID 176994569
2-(9-dibenzofuran-3-yldibenzofuran-1-yl)-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine
CID 167007548
2-dibenzothiophen-2-yl-4-phenyl-6-(7-phenyldibenzofuran-3-yl)-1,3,5-triazine
CID 171597044
2-(7-dibenzothiophen-2-yldibenzofuran-3-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 155377310

Frequently Asked Questions

What is the IUPAC name of 4-dibenzofuran-3-yl-6-dibenzothiophen-2-yl-2-phenylbenzene-1,3-dicarbonitrile?
The IUPAC name of 4-dibenzofuran-3-yl-6-dibenzothiophen-2-yl-2-phenylbenzene-1,3-dicarbonitrile (CID 146354952) is 4-dibenzofuran-3-yl-6-dibenzothiophen-2-yl-2-phenylbenzene-1,3-dicarbonitrile.
What is the SMILES notation for 4-dibenzofuran-3-yl-6-dibenzothiophen-2-yl-2-phenylbenzene-1,3-dicarbonitrile?
The canonical SMILES for 4-dibenzofuran-3-yl-6-dibenzothiophen-2-yl-2-phenylbenzene-1,3-dicarbonitrile is N#Cc1c(-c2ccc3c(c2)oc2ccccc23)cc(-c2ccc3sc4ccccc4c3c2)c(C#N)c1-c1ccccc1.
What is the InChIKey of 4-dibenzofuran-3-yl-6-dibenzothiophen-2-yl-2-phenylbenzene-1,3-dicarbonitrile?
The InChIKey is KEBJWMDPXIGEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H20N2OS/c39-21-32-29(24-15-17-37-31(18-24)28-11-5-7-13-36(28)42-37)20-30(33(22-40)38(32)23-8-2-1-3-9-23)25-14-16-27-26-10-4-6-12-34(26)41-35(27)19-25/h1-20H.
What are the key properties of 4-dibenzofuran-3-yl-6-dibenzothiophen-2-yl-2-phenylbenzene-1,3-dicarbonitrile?
4-dibenzofuran-3-yl-6-dibenzothiophen-2-yl-2-phenylbenzene-1,3-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 4-dibenzofuran-3-yl-6-dibenzothiophen-2-yl-2-phenylbenzene-1,3-dicarbonitrile is sourced from PubChem (CID 146354952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).