4-dibenzothiophen-3-yl-2-dibenzothiophen-4-yl-6-phenylbenzonitrile

C37H21NS2 — CID 146355494

IUPAC4-dibenzothiophen-3-yl-2-dibenzothiophen-4-yl-6-phenylbenzonitrile
SMILESN#Cc1c(-c2ccccc2)cc(-c2ccc3c(c2)sc2ccccc23)cc1-c1cccc2c1sc1ccccc12
InChIInChI=1S/C37H21NS2/c38-22-33-31(23-9-2-1-3-10-23)19-25(24-17-18-28-26-11-4-6-15-34(26)39-36(28)21-24)20-32(33)30-14-8-13-29-27-12-5-7-16-35(27)40-37(29)30/h1-21H
InChIKeyQFUDKOMZACKCOF-UHFFFAOYSA-N
MW543.72 g/mol
LogP11.30
Rot. Bonds3

About 4-dibenzothiophen-3-yl-2-dibenzothiophen-4-yl-6-phenylbenzonitrile

4-dibenzothiophen-3-yl-2-dibenzothiophen-4-yl-6-phenylbenzonitrile (PubChem CID 146355494) has the molecular formula C37H21NS2 and a molecular weight of 543.72 g/mol. Its IUPAC name is 4-dibenzothiophen-3-yl-2-dibenzothiophen-4-yl-6-phenylbenzonitrile.

Molecular Properties

Compound Name4-dibenzothiophen-3-yl-2-dibenzothiophen-4-yl-6-phenylbenzonitrile
PubChem CID146355494
Molecular FormulaC37H21NS2
Molecular Weight543.72 g/mol
Exact Mass543.11
IUPAC Name4-dibenzothiophen-3-yl-2-dibenzothiophen-4-yl-6-phenylbenzonitrile
SMILESN#Cc1c(-c2ccccc2)cc(-c2ccc3c(c2)sc2ccccc23)cc1-c1cccc2c1sc1ccccc12
InChIInChI=1S/C37H21NS2/c38-22-33-31(23-9-2-1-3-10-23)19-25(24-17-18-28-26-11-4-6-15-34(26)39-36(28)21-24)20-32(33)30-14-8-13-29-27-12-5-7-16-35(27)40-37(29)30/h1-21H
InChIKeyQFUDKOMZACKCOF-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

2-(3-cyanophenyl)-4-dibenzothiophen-3-yl-6-dibenzothiophen-4-ylbenzonitrile
CID 146355505
4-(3-dibenzothiophen-4-ylphenyl)-2,6-bis(4-phenylphenyl)benzonitrile
CID 147170995
4-dibenzothiophen-3-yl-2-dibenzothiophen-4-yl-6-phenylbenzene-1,3-dicarbonitrile
CID 146355503
2-(3-cyanophenyl)-6-dibenzothiophen-1-yl-4-dibenzothiophen-3-ylbenzonitrile
CID 146355521
4,6-di(dibenzothiophen-4-yl)-2-phenylbenzene-1,3-dicarbonitrile
CID 146354874
2-(2-cyanophenyl)-6-dibenzothiophen-2-yl-4-dibenzothiophen-3-ylbenzonitrile
CID 146354939
2-[4-(6-dibenzothiophen-4-yldibenzothiophen-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 155377434
4-(4-cyanophenyl)-2,6-di(dibenzothiophen-3-yl)benzonitrile
CID 146354659
3-[4-(3-cyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-(6-dibenzothiophen-4-yldibenzothiophen-3-yl)benzonitrile
CID 155377145
2,4-diphenyl-6-[7-(1-phenyldibenzothiophen-3-yl)dibenzothiophen-4-yl]-1,3,5-triazine
CID 170378405
4-dibenzothiophen-1-yl-6-dibenzothiophen-3-yl-2-phenylbenzene-1,3-dicarbonitrile
CID 146354814
2-dibenzofuran-3-yl-6-dibenzothiophen-3-yl-4-phenylbenzonitrile
CID 146355593

Frequently Asked Questions

What is the IUPAC name of 4-dibenzothiophen-3-yl-2-dibenzothiophen-4-yl-6-phenylbenzonitrile?
The IUPAC name of 4-dibenzothiophen-3-yl-2-dibenzothiophen-4-yl-6-phenylbenzonitrile (CID 146355494) is 4-dibenzothiophen-3-yl-2-dibenzothiophen-4-yl-6-phenylbenzonitrile.
What is the SMILES notation for 4-dibenzothiophen-3-yl-2-dibenzothiophen-4-yl-6-phenylbenzonitrile?
The canonical SMILES for 4-dibenzothiophen-3-yl-2-dibenzothiophen-4-yl-6-phenylbenzonitrile is N#Cc1c(-c2ccccc2)cc(-c2ccc3c(c2)sc2ccccc23)cc1-c1cccc2c1sc1ccccc12.
What is the InChIKey of 4-dibenzothiophen-3-yl-2-dibenzothiophen-4-yl-6-phenylbenzonitrile?
The InChIKey is QFUDKOMZACKCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21NS2/c38-22-33-31(23-9-2-1-3-10-23)19-25(24-17-18-28-26-11-4-6-15-34(26)39-36(28)21-24)20-32(33)30-14-8-13-29-27-12-5-7-16-35(27)40-37(29)30/h1-21H.
What are the key properties of 4-dibenzothiophen-3-yl-2-dibenzothiophen-4-yl-6-phenylbenzonitrile?
4-dibenzothiophen-3-yl-2-dibenzothiophen-4-yl-6-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 4-dibenzothiophen-3-yl-2-dibenzothiophen-4-yl-6-phenylbenzonitrile is sourced from PubChem (CID 146355494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).