2,4-di(dibenzothiophen-2-yl)-3,6-diphenylbenzonitrile

C43H25NS2 — CID 146353990

IUPAC2,4-di(dibenzothiophen-2-yl)-3,6-diphenylbenzonitrile
SMILESN#Cc1c(-c2ccccc2)cc(-c2ccc3sc4ccccc4c3c2)c(-c2ccccc2)c1-c1ccc2sc3ccccc3c2c1
InChIInChI=1S/C43H25NS2/c44-26-37-33(27-11-3-1-4-12-27)25-34(29-19-21-40-35(23-29)31-15-7-9-17-38(31)45-40)42(28-13-5-2-6-14-28)43(37)30-20-22-41-36(24-30)32-16-8-10-18-39(32)46-41/h1-25H
InChIKeyLVHQXZIUJJVGMS-UHFFFAOYSA-N
MW619.81 g/mol
LogP12.96
Rot. Bonds4

About 2,4-di(dibenzothiophen-2-yl)-3,6-diphenylbenzonitrile

2,4-di(dibenzothiophen-2-yl)-3,6-diphenylbenzonitrile (PubChem CID 146353990) has the molecular formula C43H25NS2 and a molecular weight of 619.81 g/mol. Its IUPAC name is 2,4-di(dibenzothiophen-2-yl)-3,6-diphenylbenzonitrile.

Molecular Properties

Compound Name2,4-di(dibenzothiophen-2-yl)-3,6-diphenylbenzonitrile
PubChem CID146353990
Molecular FormulaC43H25NS2
Molecular Weight619.81 g/mol
Exact Mass619.14
IUPAC Name2,4-di(dibenzothiophen-2-yl)-3,6-diphenylbenzonitrile
SMILESN#Cc1c(-c2ccccc2)cc(-c2ccc3sc4ccccc4c3c2)c(-c2ccccc2)c1-c1ccc2sc3ccccc3c2c1
InChIInChI=1S/C43H25NS2/c44-26-37-33(27-11-3-1-4-12-27)25-34(29-19-21-40-35(23-29)31-15-7-9-17-38(31)45-40)42(28-13-5-2-6-14-28)43(37)30-20-22-41-36(24-30)32-16-8-10-18-39(32)46-41/h1-25H
InChIKeyLVHQXZIUJJVGMS-UHFFFAOYSA-N
XLogP12.96
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.81
LogP ≤ 512.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-dibenzofuran-3-yl-6-dibenzothiophen-2-yl-2-phenylbenzene-1,3-dicarbonitrile
CID 146354952
2-[3,5-di(dibenzothiophen-2-yl)-4-phenylphenyl]benzonitrile
CID 156567011
4-dibenzothiophen-3-yl-2-dibenzothiophen-4-yl-6-phenylbenzene-1,3-dicarbonitrile
CID 146355503
4-dibenzothiophen-1-yl-6-dibenzothiophen-3-yl-2-phenylbenzene-1,3-dicarbonitrile
CID 146354814
2-[4-cyano-3,5-di(dibenzothiophen-2-yl)phenyl]benzene-1,3-dicarbonitrile
CID 146355370
2-[2-cyano-3,5-di(dibenzothiophen-2-yl)phenyl]benzene-1,3-dicarbonitrile
CID 146355381
2-[4-[2,6-di(dibenzothiophen-2-yl)phenyl]phenyl]benzonitrile
CID 146354860
2-(4-cyanophenyl)-3-dibenzofuran-2-yl-6-dibenzothiophen-2-ylbenzonitrile;3-(4-cyanophenyl)-2-dibenzofuran-2-yl-5-dibenzothiophen-2-ylbenzonitrile;4-(4-cyanophenyl)-5-dibenzofuran-2-yl-2-dibenzothiophen-2-ylbenzonitrile;2-dibenzofuran-2-yl-5-dibenzothiophen-2-yl-3-phenylbenzene-1,4-dicarbonitrile;3-dibenzofuran-2-yl-6-dibenzothiophen-2-yl-4-phenylbenzene-1,2-dicarbonitrile
CID 161329352
2-(3-cyanophenyl)-4-dibenzothiophen-1-yl-6-dibenzothiophen-2-ylbenzonitrile
CID 146354136
5-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylbenzonitrile
CID 146355406
4,6-di(dibenzothiophen-4-yl)-2-phenylbenzene-1,3-dicarbonitrile
CID 146354874
4-[2,6-bis(2-cyanophenyl)-4-phenylphenyl]-2,6-di(dibenzothiophen-2-yl)benzonitrile;2-[3-(2-cyanophenyl)-2-[3,5-di(dibenzothiophen-2-yl)-4-phenylphenyl]phenyl]benzonitrile;4-[3,5-di(dibenzothiophen-2-yl)-2-phenylphenyl]-3-phenylbenzonitrile;2-[2-[3,5-di(dibenzothiophen-2-yl)-4-phenylphenyl]-3-phenylphenyl]benzonitrile
CID 158306955

Frequently Asked Questions

What is the IUPAC name of 2,4-di(dibenzothiophen-2-yl)-3,6-diphenylbenzonitrile?
The IUPAC name of 2,4-di(dibenzothiophen-2-yl)-3,6-diphenylbenzonitrile (CID 146353990) is 2,4-di(dibenzothiophen-2-yl)-3,6-diphenylbenzonitrile.
What is the SMILES notation for 2,4-di(dibenzothiophen-2-yl)-3,6-diphenylbenzonitrile?
The canonical SMILES for 2,4-di(dibenzothiophen-2-yl)-3,6-diphenylbenzonitrile is N#Cc1c(-c2ccccc2)cc(-c2ccc3sc4ccccc4c3c2)c(-c2ccccc2)c1-c1ccc2sc3ccccc3c2c1.
What is the InChIKey of 2,4-di(dibenzothiophen-2-yl)-3,6-diphenylbenzonitrile?
The InChIKey is LVHQXZIUJJVGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25NS2/c44-26-37-33(27-11-3-1-4-12-27)25-34(29-19-21-40-35(23-29)31-15-7-9-17-38(31)45-40)42(28-13-5-2-6-14-28)43(37)30-20-22-41-36(24-30)32-16-8-10-18-39(32)46-41/h1-25H.
What are the key properties of 2,4-di(dibenzothiophen-2-yl)-3,6-diphenylbenzonitrile?
2,4-di(dibenzothiophen-2-yl)-3,6-diphenylbenzonitrile has a molecular weight of 619.81 g/mol, XLogP of 12.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-di(dibenzothiophen-2-yl)-3,6-diphenylbenzonitrile is sourced from PubChem (CID 146353990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).