4-[[3-[[2-[(4-cyanophenyl)methyl]-3-pyridinyl]sulfanyl]-2-pyridinyl]methyl]benzonitrile

C26H18N4S — CID 141479318

IUPAC4-[[3-[[2-[(4-cyanophenyl)methyl]-3-pyridinyl]sulfanyl]-2-pyridinyl]methyl]benzonitrile
SMILESN#Cc1ccc(Cc2ncccc2Sc2cccnc2Cc2ccc(C#N)cc2)cc1
InChIInChI=1S/C26H18N4S/c27-17-21-9-5-19(6-10-21)15-23-25(3-1-13-29-23)31-26-4-2-14-30-24(26)16-20-7-11-22(18-28)12-8-20/h1-14H,15-16H2
InChIKeySTULPSYCKDHUHM-UHFFFAOYSA-N
MW418.53 g/mol
LogP5.55
Rot. Bonds6

About 4-[[3-[[2-[(4-cyanophenyl)methyl]-3-pyridinyl]sulfanyl]-2-pyridinyl]methyl]benzonitrile

4-[[3-[[2-[(4-cyanophenyl)methyl]-3-pyridinyl]sulfanyl]-2-pyridinyl]methyl]benzonitrile (PubChem CID 141479318) has the molecular formula C26H18N4S and a molecular weight of 418.53 g/mol. Its IUPAC name is 4-[[3-[[2-[(4-cyanophenyl)methyl]-3-pyridinyl]sulfanyl]-2-pyridinyl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-[[2-[(4-cyanophenyl)methyl]-3-pyridinyl]sulfanyl]-2-pyridinyl]methyl]benzonitrile
PubChem CID141479318
Molecular FormulaC26H18N4S
Molecular Weight418.53 g/mol
Exact Mass418.13
IUPAC Name4-[[3-[[2-[(4-cyanophenyl)methyl]-3-pyridinyl]sulfanyl]-2-pyridinyl]methyl]benzonitrile
SMILESN#Cc1ccc(Cc2ncccc2Sc2cccnc2Cc2ccc(C#N)cc2)cc1
InChIInChI=1S/C26H18N4S/c27-17-21-9-5-19(6-10-21)15-23-25(3-1-13-29-23)31-26-4-2-14-30-24(26)16-20-7-11-22(18-28)12-8-20/h1-14H,15-16H2
InChIKeySTULPSYCKDHUHM-UHFFFAOYSA-N
XLogP5.55
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.53
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[[3-[[2-[(4-cyanophenyl)methyl]-3-pyridinyl]sulfanyl]-2-pyridinyl]methyl]benzonitrile with MolForge

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Related Compounds

4-[[2-(methylaminomethyl)-3-pyridinyl]methyl]benzonitrile
CID 70196230
2-[(4-cyanophenyl)methylsulfanyl]pyridine-3-carbonitrile
CID 25252574
4-[[(3-methyl-2-pyridinyl)amino]methyl]benzonitrile
CID 60704932
4-[[(2-methyl-3-pyridinyl)amino]methyl]benzonitrile
CID 79041711
4-(pyridin-2-ylsulfanylmethyl)benzonitrile
CID 4301223
4-[[4-(4-cyanophenyl)phenyl]methyl]benzonitrile
CID 71089118
4-[[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]benzonitrile
CID 165433162
4-[[2-[2-[(4-cyanophenyl)methyl]-4-methylphenyl]sulfanyl-5-methylphenyl]methyl]benzonitrile
CID 141479326
4-[(2-aminophenyl)sulfanylmethyl]benzonitrile
CID 4770809
4-[(2-bromo-3-pyridinyl)oxymethyl]benzonitrile
CID 47808098
4-[(2-bromo-4-pyridinyl)methyl]benzonitrile
CID 156871097
4-[[[2-(dimethylamino)-3-pyridinyl]amino]methyl]benzonitrile
CID 43707745

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[2-[(4-cyanophenyl)methyl]-3-pyridinyl]sulfanyl]-2-pyridinyl]methyl]benzonitrile?
The IUPAC name of 4-[[3-[[2-[(4-cyanophenyl)methyl]-3-pyridinyl]sulfanyl]-2-pyridinyl]methyl]benzonitrile (CID 141479318) is 4-[[3-[[2-[(4-cyanophenyl)methyl]-3-pyridinyl]sulfanyl]-2-pyridinyl]methyl]benzonitrile.
What is the SMILES notation for 4-[[3-[[2-[(4-cyanophenyl)methyl]-3-pyridinyl]sulfanyl]-2-pyridinyl]methyl]benzonitrile?
The canonical SMILES for 4-[[3-[[2-[(4-cyanophenyl)methyl]-3-pyridinyl]sulfanyl]-2-pyridinyl]methyl]benzonitrile is N#Cc1ccc(Cc2ncccc2Sc2cccnc2Cc2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[[3-[[2-[(4-cyanophenyl)methyl]-3-pyridinyl]sulfanyl]-2-pyridinyl]methyl]benzonitrile?
The InChIKey is STULPSYCKDHUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N4S/c27-17-21-9-5-19(6-10-21)15-23-25(3-1-13-29-23)31-26-4-2-14-30-24(26)16-20-7-11-22(18-28)12-8-20/h1-14H,15-16H2.
What are the key properties of 4-[[3-[[2-[(4-cyanophenyl)methyl]-3-pyridinyl]sulfanyl]-2-pyridinyl]methyl]benzonitrile?
4-[[3-[[2-[(4-cyanophenyl)methyl]-3-pyridinyl]sulfanyl]-2-pyridinyl]methyl]benzonitrile has a molecular weight of 418.53 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[2-[(4-cyanophenyl)methyl]-3-pyridinyl]sulfanyl]-2-pyridinyl]methyl]benzonitrile is sourced from PubChem (CID 141479318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).