2-[6-(3,5-dipyridin-3-ylphenyl)dibenzothiophen-4-yl]benzonitrile

C35H21N3S — CID 175610878

IUPAC2-[6-(3,5-dipyridin-3-ylphenyl)dibenzothiophen-4-yl]benzonitrile
SMILESN#Cc1ccccc1-c1cccc2c1sc1c(-c3cc(-c4cccnc4)cc(-c4cccnc4)c3)cccc12
InChIInChI=1S/C35H21N3S/c36-20-23-7-1-2-10-29(23)31-12-4-14-33-32-13-3-11-30(34(32)39-35(31)33)28-18-26(24-8-5-15-37-21-24)17-27(19-28)25-9-6-16-38-22-25/h1-19,21-22H
InChIKeyNUMBSARWDGSATR-UHFFFAOYSA-N
MW515.64 g/mol
LogP9.38
Rot. Bonds4

About 2-[6-(3,5-dipyridin-3-ylphenyl)dibenzothiophen-4-yl]benzonitrile

2-[6-(3,5-dipyridin-3-ylphenyl)dibenzothiophen-4-yl]benzonitrile (PubChem CID 175610878) has the molecular formula C35H21N3S and a molecular weight of 515.64 g/mol. Its IUPAC name is 2-[6-(3,5-dipyridin-3-ylphenyl)dibenzothiophen-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[6-(3,5-dipyridin-3-ylphenyl)dibenzothiophen-4-yl]benzonitrile
PubChem CID175610878
Molecular FormulaC35H21N3S
Molecular Weight515.64 g/mol
Exact Mass515.15
IUPAC Name2-[6-(3,5-dipyridin-3-ylphenyl)dibenzothiophen-4-yl]benzonitrile
SMILESN#Cc1ccccc1-c1cccc2c1sc1c(-c3cc(-c4cccnc4)cc(-c4cccnc4)c3)cccc12
InChIInChI=1S/C35H21N3S/c36-20-23-7-1-2-10-29(23)31-12-4-14-33-32-13-3-11-30(34(32)39-35(31)33)28-18-26(24-8-5-15-37-21-24)17-27(19-28)25-9-6-16-38-22-25/h1-19,21-22H
InChIKeyNUMBSARWDGSATR-UHFFFAOYSA-N
XLogP9.38
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.64
LogP ≤ 59.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[6-(4-pyridin-3-ylphenyl)dibenzothiophen-4-yl]benzonitrile
CID 175610775
3-[4-[6-(3,5-dipyridin-3-ylphenyl)dibenzothiophen-4-yl]phenyl]pyridine
CID 171760978
2-[2-[6-(3,5-dipyridin-3-ylphenyl)dibenzofuran-4-yl]phenyl]benzonitrile
CID 175610988
3-[3-pyridin-3-yl-5-[6-[2-(trifluoromethyl)phenyl]dibenzothiophen-4-yl]phenyl]pyridine
CID 171760853
3-[3-[6-(2-isocyanophenyl)dibenzothiophen-4-yl]-5-pyridin-3-ylphenyl]pyridine
CID 171761284
3-[3-[6-[3,5-bis(trifluoromethyl)phenyl]dibenzothiophen-4-yl]-5-pyridin-3-ylphenyl]pyridine
CID 175610894
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
2-[3,5-di(dibenzothiophen-4-yl)phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
CID 130261995
4-(3-dibenzothiophen-4-ylphenyl)-6-(4-phenylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 130465763
4-[3-dibenzothiophen-4-yl-5-(2-phenylphenyl)phenyl]-2-phenyl-6-(2-pyridin-3-ylphenyl)pyrimidine
CID 171583509
4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 130263534
3-[8-(6-pyridin-3-yldibenzothiophen-2-yl)dibenzothiophen-4-yl]pyridine
CID 138726343

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3,5-dipyridin-3-ylphenyl)dibenzothiophen-4-yl]benzonitrile?
The IUPAC name of 2-[6-(3,5-dipyridin-3-ylphenyl)dibenzothiophen-4-yl]benzonitrile (CID 175610878) is 2-[6-(3,5-dipyridin-3-ylphenyl)dibenzothiophen-4-yl]benzonitrile.
What is the SMILES notation for 2-[6-(3,5-dipyridin-3-ylphenyl)dibenzothiophen-4-yl]benzonitrile?
The canonical SMILES for 2-[6-(3,5-dipyridin-3-ylphenyl)dibenzothiophen-4-yl]benzonitrile is N#Cc1ccccc1-c1cccc2c1sc1c(-c3cc(-c4cccnc4)cc(-c4cccnc4)c3)cccc12.
What is the InChIKey of 2-[6-(3,5-dipyridin-3-ylphenyl)dibenzothiophen-4-yl]benzonitrile?
The InChIKey is NUMBSARWDGSATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H21N3S/c36-20-23-7-1-2-10-29(23)31-12-4-14-33-32-13-3-11-30(34(32)39-35(31)33)28-18-26(24-8-5-15-37-21-24)17-27(19-28)25-9-6-16-38-22-25/h1-19,21-22H.
What are the key properties of 2-[6-(3,5-dipyridin-3-ylphenyl)dibenzothiophen-4-yl]benzonitrile?
2-[6-(3,5-dipyridin-3-ylphenyl)dibenzothiophen-4-yl]benzonitrile has a molecular weight of 515.64 g/mol, XLogP of 9.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3,5-dipyridin-3-ylphenyl)dibenzothiophen-4-yl]benzonitrile is sourced from PubChem (CID 175610878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).