3-[2-(2,2-dipyridin-3-ylethyl)-5-fluorophenyl]benzonitrile

C25H18FN3 — CID 66829757

IUPAC3-[2-(2,2-dipyridin-3-ylethyl)-5-fluorophenyl]benzonitrile
SMILESN#Cc1cccc(-c2cc(F)ccc2CC(c2cccnc2)c2cccnc2)c1
InChIInChI=1S/C25H18FN3/c26-23-9-8-20(25(14-23)19-5-1-4-18(12-19)15-27)13-24(21-6-2-10-28-16-21)22-7-3-11-29-17-22/h1-12,14,16-17,24H,13H2
InChIKeyPJMUOIWFHIZXMR-UHFFFAOYSA-N
MW379.44 g/mol
LogP5.53
Rot. Bonds5

About 3-[2-(2,2-dipyridin-3-ylethyl)-5-fluorophenyl]benzonitrile

3-[2-(2,2-dipyridin-3-ylethyl)-5-fluorophenyl]benzonitrile (PubChem CID 66829757) has the molecular formula C25H18FN3 and a molecular weight of 379.44 g/mol. Its IUPAC name is 3-[2-(2,2-dipyridin-3-ylethyl)-5-fluorophenyl]benzonitrile.

Molecular Properties

Compound Name3-[2-(2,2-dipyridin-3-ylethyl)-5-fluorophenyl]benzonitrile
PubChem CID66829757
Molecular FormulaC25H18FN3
Molecular Weight379.44 g/mol
Exact Mass379.15
IUPAC Name3-[2-(2,2-dipyridin-3-ylethyl)-5-fluorophenyl]benzonitrile
SMILESN#Cc1cccc(-c2cc(F)ccc2CC(c2cccnc2)c2cccnc2)c1
InChIInChI=1S/C25H18FN3/c26-23-9-8-20(25(14-23)19-5-1-4-18(12-19)15-27)13-24(21-6-2-10-28-16-21)22-7-3-11-29-17-22/h1-12,14,16-17,24H,13H2
InChIKeyPJMUOIWFHIZXMR-UHFFFAOYSA-N
XLogP5.53
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.44
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-Benzhydrylpyridine
CID 77251
4-Benzhydrylpyridine
CID 77252
Benzylviologen
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4,4'-Diphenyl-2,2'-bipyridine
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6-(4-Methylpyridin-3-yl)-2-naphthonitrile
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1-methyl-4-[(E)-2-naphthalen-1-ylethenyl]pyridin-1-ium
CID 5758582
(Isoquinolinemethylene)indane 30a
CID 6539812
3-(4-Ethyl-3,4-dihydronaphthalen-2-yl)pyridine
CID 6540054
6-Pyridin-3-yl-2-naphthonitrile
CID 11601068
4-[6-(4-Fluorophenyl)-3,4-dihydronaphthalen-1-yl]pyridine
CID 25033735
3-(3-Benzylnaphthalen-2-yl)pyridine
CID 25130517

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2-dipyridin-3-ylethyl)-5-fluorophenyl]benzonitrile?
The IUPAC name of 3-[2-(2,2-dipyridin-3-ylethyl)-5-fluorophenyl]benzonitrile (CID 66829757) is 3-[2-(2,2-dipyridin-3-ylethyl)-5-fluorophenyl]benzonitrile.
What is the SMILES notation for 3-[2-(2,2-dipyridin-3-ylethyl)-5-fluorophenyl]benzonitrile?
The canonical SMILES for 3-[2-(2,2-dipyridin-3-ylethyl)-5-fluorophenyl]benzonitrile is N#Cc1cccc(-c2cc(F)ccc2CC(c2cccnc2)c2cccnc2)c1.
What is the InChIKey of 3-[2-(2,2-dipyridin-3-ylethyl)-5-fluorophenyl]benzonitrile?
The InChIKey is PJMUOIWFHIZXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN3/c26-23-9-8-20(25(14-23)19-5-1-4-18(12-19)15-27)13-24(21-6-2-10-28-16-21)22-7-3-11-29-17-22/h1-12,14,16-17,24H,13H2.
What are the key properties of 3-[2-(2,2-dipyridin-3-ylethyl)-5-fluorophenyl]benzonitrile?
3-[2-(2,2-dipyridin-3-ylethyl)-5-fluorophenyl]benzonitrile has a molecular weight of 379.44 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-dipyridin-3-ylethyl)-5-fluorophenyl]benzonitrile is sourced from PubChem (CID 66829757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).