3-[3-chloro-2-(2,2-dipyridin-3-ylethyl)phenyl]benzonitrile

C25H18ClN3 — CID 66829716

IUPAC3-[3-chloro-2-(2,2-dipyridin-3-ylethyl)phenyl]benzonitrile
SMILESN#Cc1cccc(-c2cccc(Cl)c2CC(c2cccnc2)c2cccnc2)c1
InChIInChI=1S/C25H18ClN3/c26-25-10-2-9-22(19-6-1-5-18(13-19)15-27)24(25)14-23(20-7-3-11-28-16-20)21-8-4-12-29-17-21/h1-13,16-17,23H,14H2
InChIKeyFUKQYCGWZVFJSV-UHFFFAOYSA-N
MW395.89 g/mol
LogP6.04
Rot. Bonds5

About 3-[3-chloro-2-(2,2-dipyridin-3-ylethyl)phenyl]benzonitrile

3-[3-chloro-2-(2,2-dipyridin-3-ylethyl)phenyl]benzonitrile (PubChem CID 66829716) has the molecular formula C25H18ClN3 and a molecular weight of 395.89 g/mol. Its IUPAC name is 3-[3-chloro-2-(2,2-dipyridin-3-ylethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-[3-chloro-2-(2,2-dipyridin-3-ylethyl)phenyl]benzonitrile
PubChem CID66829716
Molecular FormulaC25H18ClN3
Molecular Weight395.89 g/mol
Exact Mass395.12
IUPAC Name3-[3-chloro-2-(2,2-dipyridin-3-ylethyl)phenyl]benzonitrile
SMILESN#Cc1cccc(-c2cccc(Cl)c2CC(c2cccnc2)c2cccnc2)c1
InChIInChI=1S/C25H18ClN3/c26-25-10-2-9-22(19-6-1-5-18(13-19)15-27)24(25)14-23(20-7-3-11-28-16-20)21-8-4-12-29-17-21/h1-13,16-17,23H,14H2
InChIKeyFUKQYCGWZVFJSV-UHFFFAOYSA-N
XLogP6.04
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.89
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[3-chloro-2-(2,2-dipyridin-3-ylethyl)phenyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-2-(2,2-dipyridin-3-ylethyl)phenyl]benzonitrile?
The IUPAC name of 3-[3-chloro-2-(2,2-dipyridin-3-ylethyl)phenyl]benzonitrile (CID 66829716) is 3-[3-chloro-2-(2,2-dipyridin-3-ylethyl)phenyl]benzonitrile.
What is the SMILES notation for 3-[3-chloro-2-(2,2-dipyridin-3-ylethyl)phenyl]benzonitrile?
The canonical SMILES for 3-[3-chloro-2-(2,2-dipyridin-3-ylethyl)phenyl]benzonitrile is N#Cc1cccc(-c2cccc(Cl)c2CC(c2cccnc2)c2cccnc2)c1.
What is the InChIKey of 3-[3-chloro-2-(2,2-dipyridin-3-ylethyl)phenyl]benzonitrile?
The InChIKey is FUKQYCGWZVFJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN3/c26-25-10-2-9-22(19-6-1-5-18(13-19)15-27)24(25)14-23(20-7-3-11-28-16-20)21-8-4-12-29-17-21/h1-13,16-17,23H,14H2.
What are the key properties of 3-[3-chloro-2-(2,2-dipyridin-3-ylethyl)phenyl]benzonitrile?
3-[3-chloro-2-(2,2-dipyridin-3-ylethyl)phenyl]benzonitrile has a molecular weight of 395.89 g/mol, XLogP of 6.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-2-(2,2-dipyridin-3-ylethyl)phenyl]benzonitrile is sourced from PubChem (CID 66829716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).