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

C38H20N2S2 — CID 146355503

IUPAC4-dibenzothiophen-3-yl-2-dibenzothiophen-4-yl-6-phenylbenzene-1,3-dicarbonitrile
SMILESN#Cc1c(-c2ccccc2)cc(-c2ccc3c(c2)sc2ccccc23)c(C#N)c1-c1cccc2c1sc1ccccc12
InChIInChI=1S/C38H20N2S2/c39-21-32-30(23-9-2-1-3-10-23)20-31(24-17-18-27-25-11-4-6-15-34(25)41-36(27)19-24)33(22-40)37(32)29-14-8-13-28-26-12-5-7-16-35(26)42-38(28)29/h1-20H
InChIKeyHWTPLMFJXYPXAZ-UHFFFAOYSA-N
MW568.73 g/mol
LogP11.17
Rot. Bonds3

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

4-dibenzothiophen-3-yl-2-dibenzothiophen-4-yl-6-phenylbenzene-1,3-dicarbonitrile (PubChem CID 146355503) has the molecular formula C38H20N2S2 and a molecular weight of 568.73 g/mol. Its IUPAC name is 4-dibenzothiophen-3-yl-2-dibenzothiophen-4-yl-6-phenylbenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4-dibenzothiophen-3-yl-2-dibenzothiophen-4-yl-6-phenylbenzene-1,3-dicarbonitrile
PubChem CID146355503
Molecular FormulaC38H20N2S2
Molecular Weight568.73 g/mol
Exact Mass568.11
IUPAC Name4-dibenzothiophen-3-yl-2-dibenzothiophen-4-yl-6-phenylbenzene-1,3-dicarbonitrile
SMILESN#Cc1c(-c2ccccc2)cc(-c2ccc3c(c2)sc2ccccc23)c(C#N)c1-c1cccc2c1sc1ccccc12
InChIInChI=1S/C38H20N2S2/c39-21-32-30(23-9-2-1-3-10-23)20-31(24-17-18-27-25-11-4-6-15-34(25)41-36(27)19-24)33(22-40)37(32)29-14-8-13-28-26-12-5-7-16-35(26)42-38(28)29/h1-20H
InChIKeyHWTPLMFJXYPXAZ-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

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
4,6-di(dibenzothiophen-4-yl)-2-phenylbenzene-1,3-dicarbonitrile
CID 146354874
4-(3-dibenzothiophen-4-ylphenyl)-2,6-bis(4-phenylphenyl)benzonitrile
CID 147170995
2-(3-cyanophenyl)-4-dibenzothiophen-3-yl-6-dibenzothiophen-4-ylbenzonitrile
CID 146355505
3,6-di(dibenzothiophen-4-yl)-2-phenylbenzonitrile
CID 146354066
4-dibenzofuran-4-yl-2-dibenzothiophen-3-yl-6-phenylbenzene-1,3-dicarbonitrile
CID 146354979
2,4-di(dibenzothiophen-2-yl)-3,6-diphenylbenzonitrile
CID 146353990
2-(3-cyanophenyl)-4-dibenzothiophen-1-yl-6-dibenzothiophen-4-ylbenzene-1,3-dicarbonitrile
CID 146354204
2-dibenzothiophen-3-yl-4-dibenzothiophen-4-yl-6-(2-phenylphenyl)-1,3,5-triazine
CID 146669978
3-[2,6-di(dibenzothiophen-3-yl)phenyl]benzonitrile
CID 146354885
2-[4-[4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 155050329

Frequently Asked Questions

What is the IUPAC name of 4-dibenzothiophen-3-yl-2-dibenzothiophen-4-yl-6-phenylbenzene-1,3-dicarbonitrile?
The IUPAC name of 4-dibenzothiophen-3-yl-2-dibenzothiophen-4-yl-6-phenylbenzene-1,3-dicarbonitrile (CID 146355503) is 4-dibenzothiophen-3-yl-2-dibenzothiophen-4-yl-6-phenylbenzene-1,3-dicarbonitrile.
What is the SMILES notation for 4-dibenzothiophen-3-yl-2-dibenzothiophen-4-yl-6-phenylbenzene-1,3-dicarbonitrile?
The canonical SMILES for 4-dibenzothiophen-3-yl-2-dibenzothiophen-4-yl-6-phenylbenzene-1,3-dicarbonitrile is N#Cc1c(-c2ccccc2)cc(-c2ccc3c(c2)sc2ccccc23)c(C#N)c1-c1cccc2c1sc1ccccc12.
What is the InChIKey of 4-dibenzothiophen-3-yl-2-dibenzothiophen-4-yl-6-phenylbenzene-1,3-dicarbonitrile?
The InChIKey is HWTPLMFJXYPXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H20N2S2/c39-21-32-30(23-9-2-1-3-10-23)20-31(24-17-18-27-25-11-4-6-15-34(25)41-36(27)19-24)33(22-40)37(32)29-14-8-13-28-26-12-5-7-16-35(26)42-38(28)29/h1-20H.
What are the key properties of 4-dibenzothiophen-3-yl-2-dibenzothiophen-4-yl-6-phenylbenzene-1,3-dicarbonitrile?
4-dibenzothiophen-3-yl-2-dibenzothiophen-4-yl-6-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-dibenzothiophen-3-yl-2-dibenzothiophen-4-yl-6-phenylbenzene-1,3-dicarbonitrile is sourced from PubChem (CID 146355503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).