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

C37H21NS2 — CID 146354066

IUPAC3,6-di(dibenzothiophen-4-yl)-2-phenylbenzonitrile
SMILESN#Cc1c(-c2cccc3c2sc2ccccc23)ccc(-c2cccc3c2sc2ccccc23)c1-c1ccccc1
InChIInChI=1S/C37H21NS2/c38-22-32-24(28-14-8-15-29-25-12-4-6-18-33(25)39-36(28)29)20-21-27(35(32)23-10-2-1-3-11-23)31-17-9-16-30-26-13-5-7-19-34(26)40-37(30)31/h1-21H
InChIKeyVAFINLDBFBVCNT-UHFFFAOYSA-N
MW543.72 g/mol
LogP11.30
Rot. Bonds3

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

3,6-di(dibenzothiophen-4-yl)-2-phenylbenzonitrile (PubChem CID 146354066) has the molecular formula C37H21NS2 and a molecular weight of 543.72 g/mol. Its IUPAC name is 3,6-di(dibenzothiophen-4-yl)-2-phenylbenzonitrile.

Molecular Properties

Compound Name3,6-di(dibenzothiophen-4-yl)-2-phenylbenzonitrile
PubChem CID146354066
Molecular FormulaC37H21NS2
Molecular Weight543.72 g/mol
Exact Mass543.11
IUPAC Name3,6-di(dibenzothiophen-4-yl)-2-phenylbenzonitrile
SMILESN#Cc1c(-c2cccc3c2sc2ccccc23)ccc(-c2cccc3c2sc2ccccc23)c1-c1ccccc1
InChIInChI=1S/C37H21NS2/c38-22-32-24(28-14-8-15-29-25-12-4-6-18-33(25)39-36(28)29)20-21-27(35(32)23-10-2-1-3-11-23)31-17-9-16-30-26-13-5-7-19-34(26)40-37(30)31/h1-21H
InChIKeyVAFINLDBFBVCNT-UHFFFAOYSA-N
XLogP11.30
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.72
LogP ≤ 511.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4,6-di(dibenzothiophen-4-yl)-2-phenylbenzene-1,3-dicarbonitrile
CID 146354874
2-(2-cyanophenyl)-3,6-di(dibenzothiophen-4-yl)benzonitrile
CID 146355019
4-dibenzothiophen-3-yl-2-dibenzothiophen-4-yl-6-phenylbenzene-1,3-dicarbonitrile
CID 146355503
3-dibenzofuran-1-yl-6-dibenzothiophen-1-yl-2-phenylbenzonitrile
CID 146355638
2-(3-cyanophenyl)-4-dibenzothiophen-1-yl-6-dibenzothiophen-4-ylbenzene-1,3-dicarbonitrile
CID 146354204
4-(9,10-diphenylanthracen-1-yl)dibenzothiophene
CID 58323324
4-dibenzothiophen-3-yl-2-dibenzothiophen-4-yl-6-phenylbenzonitrile
CID 146355494
2-(2-cyanophenyl)-3-dibenzofuran-4-yl-6-dibenzothiophen-4-ylbenzonitrile
CID 146355171
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
4-(7,8,11,12-tetraphenylbenzo[k]fluoranthen-3-yl)dibenzothiophene
CID 90209868

Frequently Asked Questions

What is the IUPAC name of 3,6-di(dibenzothiophen-4-yl)-2-phenylbenzonitrile?
The IUPAC name of 3,6-di(dibenzothiophen-4-yl)-2-phenylbenzonitrile (CID 146354066) is 3,6-di(dibenzothiophen-4-yl)-2-phenylbenzonitrile.
What is the SMILES notation for 3,6-di(dibenzothiophen-4-yl)-2-phenylbenzonitrile?
The canonical SMILES for 3,6-di(dibenzothiophen-4-yl)-2-phenylbenzonitrile is N#Cc1c(-c2cccc3c2sc2ccccc23)ccc(-c2cccc3c2sc2ccccc23)c1-c1ccccc1.
What is the InChIKey of 3,6-di(dibenzothiophen-4-yl)-2-phenylbenzonitrile?
The InChIKey is VAFINLDBFBVCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21NS2/c38-22-32-24(28-14-8-15-29-25-12-4-6-18-33(25)39-36(28)29)20-21-27(35(32)23-10-2-1-3-11-23)31-17-9-16-30-26-13-5-7-19-34(26)40-37(30)31/h1-21H.
What are the key properties of 3,6-di(dibenzothiophen-4-yl)-2-phenylbenzonitrile?
3,6-di(dibenzothiophen-4-yl)-2-phenylbenzonitrile has a molecular weight of 543.72 g/mol, XLogP of 11.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-di(dibenzothiophen-4-yl)-2-phenylbenzonitrile is sourced from PubChem (CID 146354066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).