7-(4-dibenzofuran-3-yl-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl)dibenzofuran-3-carbonitrile

C40H20N4O2S — CID 138736824

IUPAC7-(4-dibenzofuran-3-yl-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl)dibenzofuran-3-carbonitrile
SMILESN#Cc1ccc2c(c1)oc1cc(-c3nc(-c4ccc5c(c4)oc4ccccc45)nc(-c4ccc5c(c4)sc4ccccc45)n3)ccc12
InChIInChI=1S/C40H20N4O2S/c41-21-22-9-13-27-29-15-11-24(19-35(29)46-33(27)17-22)39-42-38(23-10-14-28-26-5-1-3-7-32(26)45-34(28)18-23)43-40(44-39)25-12-16-31-30-6-2-4-8-36(30)47-37(31)20-25/h1-20H
InChIKeyFOHDMHQIZMURKZ-UHFFFAOYSA-N
MW620.69 g/mol
LogP10.91
Rot. Bonds3

About 7-(4-dibenzofuran-3-yl-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl)dibenzofuran-3-carbonitrile

7-(4-dibenzofuran-3-yl-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl)dibenzofuran-3-carbonitrile (PubChem CID 138736824) has the molecular formula C40H20N4O2S and a molecular weight of 620.69 g/mol. Its IUPAC name is 7-(4-dibenzofuran-3-yl-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl)dibenzofuran-3-carbonitrile.

Molecular Properties

Compound Name7-(4-dibenzofuran-3-yl-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl)dibenzofuran-3-carbonitrile
PubChem CID138736824
Molecular FormulaC40H20N4O2S
Molecular Weight620.69 g/mol
Exact Mass620.13
IUPAC Name7-(4-dibenzofuran-3-yl-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl)dibenzofuran-3-carbonitrile
SMILESN#Cc1ccc2c(c1)oc1cc(-c3nc(-c4ccc5c(c4)oc4ccccc45)nc(-c4ccc5c(c4)sc4ccccc45)n3)ccc12
InChIInChI=1S/C40H20N4O2S/c41-21-22-9-13-27-29-15-11-24(19-35(29)46-33(27)17-22)39-42-38(23-10-14-28-26-5-1-3-7-32(26)45-34(28)18-23)43-40(44-39)25-12-16-31-30-6-2-4-8-36(30)47-37(31)20-25/h1-20H
InChIKeyFOHDMHQIZMURKZ-UHFFFAOYSA-N
XLogP10.91
TPSA88.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.69
LogP ≤ 510.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-dibenzofuran-3-yl-5-dibenzothiophen-3-ylphenyl)benzene-1,4-dicarbonitrile
CID 146355597
2-dibenzofuran-3-yl-4-[4-(3,5-diphenylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine;2-dibenzothiophen-3-yl-4-[4-(3,5-diphenylphenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 162122962
4-dibenzofuran-3-yl-2-dibenzothiophen-2-yl-6-dibenzothiophen-3-ylpyrimidine
CID 138736532
7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-carbonitrile
CID 139522762
2-(4-dibenzofuran-3-ylphenyl)-4-dibenzothiophen-3-yl-6-(3-phenylphenyl)-1,3,5-triazine
CID 168850276
3-[4-[4-dibenzothiophen-3-yl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168774657
2-dibenzofuran-3-yl-4-dibenzothiophen-3-yl-6-(4-naphthalen-2-ylphenyl)-1,3,5-triazine
CID 154934275
2-(3-dibenzofuran-3-yl-5-phenylphenyl)-4-dibenzothiophen-3-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 146640504
2-dibenzothiophen-3-yl-4-(7-phenyldibenzofuran-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 155380197
4,6-di(dibenzofuran-3-yl)-2-[3-(3-phenylphenyl)phenyl]pyrimidine;4,6-di(dibenzofuran-3-yl)-2-(3-phenylphenyl)pyrimidine;2,4-di(dibenzothiophen-3-yl)-6-(3,5-diphenylphenyl)-1,3,5-triazine
CID 160781229
2-dibenzofuran-3-yl-6-dibenzothiophen-3-yl-4-phenylbenzonitrile
CID 146355593
2-dibenzofuran-3-yl-4-[8-(2-dibenzothiophen-2-ylphenyl)dibenzothiophen-3-yl]-6-phenyl-1,3,5-triazine
CID 170192686

Frequently Asked Questions

What is the IUPAC name of 7-(4-dibenzofuran-3-yl-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl)dibenzofuran-3-carbonitrile?
The IUPAC name of 7-(4-dibenzofuran-3-yl-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl)dibenzofuran-3-carbonitrile (CID 138736824) is 7-(4-dibenzofuran-3-yl-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl)dibenzofuran-3-carbonitrile.
What is the SMILES notation for 7-(4-dibenzofuran-3-yl-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl)dibenzofuran-3-carbonitrile?
The canonical SMILES for 7-(4-dibenzofuran-3-yl-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl)dibenzofuran-3-carbonitrile is N#Cc1ccc2c(c1)oc1cc(-c3nc(-c4ccc5c(c4)oc4ccccc45)nc(-c4ccc5c(c4)sc4ccccc45)n3)ccc12.
What is the InChIKey of 7-(4-dibenzofuran-3-yl-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl)dibenzofuran-3-carbonitrile?
The InChIKey is FOHDMHQIZMURKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H20N4O2S/c41-21-22-9-13-27-29-15-11-24(19-35(29)46-33(27)17-22)39-42-38(23-10-14-28-26-5-1-3-7-32(26)45-34(28)18-23)43-40(44-39)25-12-16-31-30-6-2-4-8-36(30)47-37(31)20-25/h1-20H.
What are the key properties of 7-(4-dibenzofuran-3-yl-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl)dibenzofuran-3-carbonitrile?
7-(4-dibenzofuran-3-yl-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl)dibenzofuran-3-carbonitrile has a molecular weight of 620.69 g/mol, XLogP of 10.91, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-dibenzofuran-3-yl-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl)dibenzofuran-3-carbonitrile is sourced from PubChem (CID 138736824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).