2-[6-(4-pyridin-3-ylphenyl)dibenzothiophen-4-yl]benzonitrile

C30H18N2S — CID 175610775

IUPAC2-[6-(4-pyridin-3-ylphenyl)dibenzothiophen-4-yl]benzonitrile
SMILESN#Cc1ccccc1-c1cccc2c1sc1c(-c3ccc(-c4cccnc4)cc3)cccc12
InChIInChI=1S/C30H18N2S/c31-18-22-6-1-2-8-24(22)26-10-4-12-28-27-11-3-9-25(29(27)33-30(26)28)21-15-13-20(14-16-21)23-7-5-17-32-19-23/h1-17,19H
InChIKeyAAQZAYUHXRQSKK-UHFFFAOYSA-N
MW438.56 g/mol
LogP8.32
Rot. Bonds3

About 2-[6-(4-pyridin-3-ylphenyl)dibenzothiophen-4-yl]benzonitrile

2-[6-(4-pyridin-3-ylphenyl)dibenzothiophen-4-yl]benzonitrile (PubChem CID 175610775) has the molecular formula C30H18N2S and a molecular weight of 438.56 g/mol. Its IUPAC name is 2-[6-(4-pyridin-3-ylphenyl)dibenzothiophen-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[6-(4-pyridin-3-ylphenyl)dibenzothiophen-4-yl]benzonitrile
PubChem CID175610775
Molecular FormulaC30H18N2S
Molecular Weight438.56 g/mol
Exact Mass438.12
IUPAC Name2-[6-(4-pyridin-3-ylphenyl)dibenzothiophen-4-yl]benzonitrile
SMILESN#Cc1ccccc1-c1cccc2c1sc1c(-c3ccc(-c4cccnc4)cc3)cccc12
InChIInChI=1S/C30H18N2S/c31-18-22-6-1-2-8-24(22)26-10-4-12-28-27-11-3-9-25(29(27)33-30(26)28)21-15-13-20(14-16-21)23-7-5-17-32-19-23/h1-17,19H
InChIKeyAAQZAYUHXRQSKK-UHFFFAOYSA-N
XLogP8.32
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.56
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[6-(3,5-dipyridin-3-ylphenyl)dibenzothiophen-4-yl]benzonitrile
CID 175610878
3-[4-[6-(3,5-dipyridin-3-ylphenyl)dibenzothiophen-4-yl]phenyl]pyridine
CID 171760978
4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 130263534
2-[2-[6-(3,5-dipyridin-3-ylphenyl)dibenzofuran-4-yl]phenyl]benzonitrile
CID 175610988
2-[3,5-di(dibenzothiophen-4-yl)phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
CID 130261995
2,4-diphenyl-6-[4-[6-[3-(6-phenyl-3-pyridinyl)-5-pyridin-3-ylphenyl]dibenzothiophen-4-yl]phenyl]-1,3,5-triazine
CID 171761000
4-(3-dibenzothiophen-4-ylphenyl)-6-(4-phenylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 130465763
3-[3-[6-(2-isocyanophenyl)dibenzothiophen-4-yl]-5-pyridin-3-ylphenyl]pyridine
CID 171761284
3-[3-pyridin-3-yl-5-[6-[2-(trifluoromethyl)phenyl]dibenzothiophen-4-yl]phenyl]pyridine
CID 171760853
3-[4-[6-(3-cyclohexylphenyl)dibenzothiophen-4-yl]phenyl]pyridine
CID 171761271
2-phenyl-6-[4-(2-phenyl-1,3-benzoxazol-6-yl)-6-[4-[6-(4-pyridin-3-ylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazin-2-yl]-1,3-benzoxazole
CID 171761143
2-(9,9-dimethylfluoren-2-yl)-4-(4-naphthalen-2-ylphenyl)-6-[4-[6-(4-pyridin-3-ylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine
CID 171761031

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-pyridin-3-ylphenyl)dibenzothiophen-4-yl]benzonitrile?
The IUPAC name of 2-[6-(4-pyridin-3-ylphenyl)dibenzothiophen-4-yl]benzonitrile (CID 175610775) is 2-[6-(4-pyridin-3-ylphenyl)dibenzothiophen-4-yl]benzonitrile.
What is the SMILES notation for 2-[6-(4-pyridin-3-ylphenyl)dibenzothiophen-4-yl]benzonitrile?
The canonical SMILES for 2-[6-(4-pyridin-3-ylphenyl)dibenzothiophen-4-yl]benzonitrile is N#Cc1ccccc1-c1cccc2c1sc1c(-c3ccc(-c4cccnc4)cc3)cccc12.
What is the InChIKey of 2-[6-(4-pyridin-3-ylphenyl)dibenzothiophen-4-yl]benzonitrile?
The InChIKey is AAQZAYUHXRQSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18N2S/c31-18-22-6-1-2-8-24(22)26-10-4-12-28-27-11-3-9-25(29(27)33-30(26)28)21-15-13-20(14-16-21)23-7-5-17-32-19-23/h1-17,19H.
What are the key properties of 2-[6-(4-pyridin-3-ylphenyl)dibenzothiophen-4-yl]benzonitrile?
2-[6-(4-pyridin-3-ylphenyl)dibenzothiophen-4-yl]benzonitrile has a molecular weight of 438.56 g/mol, XLogP of 8.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-pyridin-3-ylphenyl)dibenzothiophen-4-yl]benzonitrile is sourced from PubChem (CID 175610775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).