4,6-di(dibenzothiophen-4-yl)-2-phenylbenzene-1,3-dicarbonitrile

C38H20N2S2 — CID 146354874

IUPAC4,6-di(dibenzothiophen-4-yl)-2-phenylbenzene-1,3-dicarbonitrile
SMILESN#Cc1c(-c2cccc3c2sc2ccccc23)cc(-c2cccc3c2sc2ccccc23)c(C#N)c1-c1ccccc1
InChIInChI=1S/C38H20N2S2/c39-21-32-30(28-16-8-14-26-24-12-4-6-18-34(24)41-37(26)28)20-31(33(22-40)36(32)23-10-2-1-3-11-23)29-17-9-15-27-25-13-5-7-19-35(25)42-38(27)29/h1-20H
InChIKeyXSDAUGHWZUZBLE-UHFFFAOYSA-N
MW568.73 g/mol
LogP11.17
Rot. Bonds3

About 4,6-di(dibenzothiophen-4-yl)-2-phenylbenzene-1,3-dicarbonitrile

4,6-di(dibenzothiophen-4-yl)-2-phenylbenzene-1,3-dicarbonitrile (PubChem CID 146354874) has the molecular formula C38H20N2S2 and a molecular weight of 568.73 g/mol. Its IUPAC name is 4,6-di(dibenzothiophen-4-yl)-2-phenylbenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4,6-di(dibenzothiophen-4-yl)-2-phenylbenzene-1,3-dicarbonitrile
PubChem CID146354874
Molecular FormulaC38H20N2S2
Molecular Weight568.73 g/mol
Exact Mass568.11
IUPAC Name4,6-di(dibenzothiophen-4-yl)-2-phenylbenzene-1,3-dicarbonitrile
SMILESN#Cc1c(-c2cccc3c2sc2ccccc23)cc(-c2cccc3c2sc2ccccc23)c(C#N)c1-c1ccccc1
InChIInChI=1S/C38H20N2S2/c39-21-32-30(28-16-8-14-26-24-12-4-6-18-34(24)41-37(26)28)20-31(33(22-40)36(32)23-10-2-1-3-11-23)29-17-9-15-27-25-13-5-7-19-35(25)42-38(27)29/h1-20H
InChIKeyXSDAUGHWZUZBLE-UHFFFAOYSA-N
XLogP11.17
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.73
LogP ≤ 511.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,6-di(dibenzothiophen-4-yl)-2-phenylbenzonitrile
CID 146354066
2-(3-cyanophenyl)-4-dibenzothiophen-1-yl-6-dibenzothiophen-4-ylbenzene-1,3-dicarbonitrile
CID 146354204
4-dibenzothiophen-3-yl-2-dibenzothiophen-4-yl-6-phenylbenzene-1,3-dicarbonitrile
CID 146355503
4-dibenzothiophen-3-yl-2-dibenzothiophen-4-yl-6-phenylbenzonitrile
CID 146355494
4-dibenzothiophen-1-yl-6-dibenzothiophen-3-yl-2-phenylbenzene-1,3-dicarbonitrile
CID 146354814
2-(2-cyanophenyl)-3,6-di(dibenzothiophen-4-yl)benzonitrile
CID 146355019
4-(3-dibenzothiophen-4-ylphenyl)-2,6-bis(4-phenylphenyl)benzonitrile
CID 147170995
2-[3-(2-dibenzothiophen-4-ylphenyl)phenyl]-4,6-diphenylpyrimidine-5-carbonitrile
CID 163485526
4-[8-dibenzothiophen-4-yl-10-(4-phenylphenyl)anthracen-1-yl]dibenzothiophene
CID 155333209
3-[3,5-di(dibenzothiophen-4-yl)phenyl]-5-phenylbenzonitrile
CID 146354722
4-(9,10-diphenylanthracen-1-yl)dibenzothiophene
CID 58323324
2-(3-cyanophenyl)-4-dibenzothiophen-3-yl-6-dibenzothiophen-4-ylbenzonitrile
CID 146355505

Frequently Asked Questions

What is the IUPAC name of 4,6-di(dibenzothiophen-4-yl)-2-phenylbenzene-1,3-dicarbonitrile?
The IUPAC name of 4,6-di(dibenzothiophen-4-yl)-2-phenylbenzene-1,3-dicarbonitrile (CID 146354874) is 4,6-di(dibenzothiophen-4-yl)-2-phenylbenzene-1,3-dicarbonitrile.
What is the SMILES notation for 4,6-di(dibenzothiophen-4-yl)-2-phenylbenzene-1,3-dicarbonitrile?
The canonical SMILES for 4,6-di(dibenzothiophen-4-yl)-2-phenylbenzene-1,3-dicarbonitrile is N#Cc1c(-c2cccc3c2sc2ccccc23)cc(-c2cccc3c2sc2ccccc23)c(C#N)c1-c1ccccc1.
What is the InChIKey of 4,6-di(dibenzothiophen-4-yl)-2-phenylbenzene-1,3-dicarbonitrile?
The InChIKey is XSDAUGHWZUZBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H20N2S2/c39-21-32-30(28-16-8-14-26-24-12-4-6-18-34(24)41-37(26)28)20-31(33(22-40)36(32)23-10-2-1-3-11-23)29-17-9-15-27-25-13-5-7-19-35(25)42-38(27)29/h1-20H.
What are the key properties of 4,6-di(dibenzothiophen-4-yl)-2-phenylbenzene-1,3-dicarbonitrile?
4,6-di(dibenzothiophen-4-yl)-2-phenylbenzene-1,3-dicarbonitrile has a molecular weight of 568.73 g/mol, XLogP of 11.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-di(dibenzothiophen-4-yl)-2-phenylbenzene-1,3-dicarbonitrile is sourced from PubChem (CID 146354874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).