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

C38H20N2S2 — CID 146354814

IUPAC4-dibenzothiophen-1-yl-6-dibenzothiophen-3-yl-2-phenylbenzene-1,3-dicarbonitrile
SMILESN#Cc1c(-c2ccc3c(c2)sc2ccccc23)cc(-c2cccc3sc4ccccc4c23)c(C#N)c1-c1ccccc1
InChIInChI=1S/C38H20N2S2/c39-21-31-29(24-17-18-26-25-11-4-6-14-33(25)42-36(26)19-24)20-30(32(22-40)37(31)23-9-2-1-3-10-23)27-13-8-16-35-38(27)28-12-5-7-15-34(28)41-35/h1-20H
InChIKeySOSZTTROJBCZPY-UHFFFAOYSA-N
MW568.73 g/mol
LogP11.17
Rot. Bonds3

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

4-dibenzothiophen-1-yl-6-dibenzothiophen-3-yl-2-phenylbenzene-1,3-dicarbonitrile (PubChem CID 146354814) has the molecular formula C38H20N2S2 and a molecular weight of 568.73 g/mol. Its IUPAC name is 4-dibenzothiophen-1-yl-6-dibenzothiophen-3-yl-2-phenylbenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4-dibenzothiophen-1-yl-6-dibenzothiophen-3-yl-2-phenylbenzene-1,3-dicarbonitrile
PubChem CID146354814
Molecular FormulaC38H20N2S2
Molecular Weight568.73 g/mol
Exact Mass568.11
IUPAC Name4-dibenzothiophen-1-yl-6-dibenzothiophen-3-yl-2-phenylbenzene-1,3-dicarbonitrile
SMILESN#Cc1c(-c2ccc3c(c2)sc2ccccc23)cc(-c2cccc3sc4ccccc4c23)c(C#N)c1-c1ccccc1
InChIInChI=1S/C38H20N2S2/c39-21-31-29(24-17-18-26-25-11-4-6-14-33(25)42-36(26)19-24)20-30(32(22-40)37(31)23-9-2-1-3-10-23)27-13-8-16-35-38(27)28-12-5-7-15-34(28)41-35/h1-20H
InChIKeySOSZTTROJBCZPY-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

2-(3-cyanophenyl)-6-dibenzothiophen-1-yl-4-dibenzothiophen-3-ylbenzonitrile
CID 146355521
4-dibenzothiophen-3-yl-2-dibenzothiophen-4-yl-6-phenylbenzene-1,3-dicarbonitrile
CID 146355503
4,6-di(dibenzothiophen-4-yl)-2-phenylbenzene-1,3-dicarbonitrile
CID 146354874
3-(3-dibenzothiophen-1-yl-5-dibenzothiophen-3-yl-4-phenylphenyl)benzonitrile
CID 146354032
2-(3-cyanophenyl)-4-dibenzothiophen-1-yl-6-dibenzothiophen-4-ylbenzene-1,3-dicarbonitrile
CID 146354204
4-dibenzofuran-4-yl-2-dibenzothiophen-3-yl-6-phenylbenzene-1,3-dicarbonitrile
CID 146354979
2-(3-cyanophenyl)-6-dibenzothiophen-1-yl-4-dibenzothiophen-2-ylbenzonitrile
CID 146354116
2,4-di(dibenzothiophen-2-yl)-3,6-diphenylbenzonitrile
CID 146353990
4-dibenzothiophen-3-yl-2-dibenzothiophen-4-yl-6-phenylbenzonitrile
CID 146355494
4-dibenzofuran-3-yl-6-dibenzothiophen-2-yl-2-phenylbenzene-1,3-dicarbonitrile
CID 146354952
2-(3-cyanophenyl)-4-dibenzothiophen-1-yl-6-dibenzothiophen-2-ylbenzonitrile
CID 146354136
3-[5-(10-phenylanthracen-9-yl)naphthalen-1-yl]dibenzothiophene
CID 118516709

Frequently Asked Questions

What is the IUPAC name of 4-dibenzothiophen-1-yl-6-dibenzothiophen-3-yl-2-phenylbenzene-1,3-dicarbonitrile?
The IUPAC name of 4-dibenzothiophen-1-yl-6-dibenzothiophen-3-yl-2-phenylbenzene-1,3-dicarbonitrile (CID 146354814) is 4-dibenzothiophen-1-yl-6-dibenzothiophen-3-yl-2-phenylbenzene-1,3-dicarbonitrile.
What is the SMILES notation for 4-dibenzothiophen-1-yl-6-dibenzothiophen-3-yl-2-phenylbenzene-1,3-dicarbonitrile?
The canonical SMILES for 4-dibenzothiophen-1-yl-6-dibenzothiophen-3-yl-2-phenylbenzene-1,3-dicarbonitrile is N#Cc1c(-c2ccc3c(c2)sc2ccccc23)cc(-c2cccc3sc4ccccc4c23)c(C#N)c1-c1ccccc1.
What is the InChIKey of 4-dibenzothiophen-1-yl-6-dibenzothiophen-3-yl-2-phenylbenzene-1,3-dicarbonitrile?
The InChIKey is SOSZTTROJBCZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H20N2S2/c39-21-31-29(24-17-18-26-25-11-4-6-14-33(25)42-36(26)19-24)20-30(32(22-40)37(31)23-9-2-1-3-10-23)27-13-8-16-35-38(27)28-12-5-7-15-34(28)41-35/h1-20H.
What are the key properties of 4-dibenzothiophen-1-yl-6-dibenzothiophen-3-yl-2-phenylbenzene-1,3-dicarbonitrile?
4-dibenzothiophen-1-yl-6-dibenzothiophen-3-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-dibenzothiophen-1-yl-6-dibenzothiophen-3-yl-2-phenylbenzene-1,3-dicarbonitrile is sourced from PubChem (CID 146354814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).