2-[(2,4-dichlorophenyl)methylsulfanyl]-4,6-diphenylpyridine-3-carbonitrile

C25H16Cl2N2S — CID 3133258

IUPAC2-[(2,4-dichlorophenyl)methylsulfanyl]-4,6-diphenylpyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCc1ccc(Cl)cc1Cl
InChIInChI=1S/C25H16Cl2N2S/c26-20-12-11-19(23(27)13-20)16-30-25-22(15-28)21(17-7-3-1-4-8-17)14-24(29-25)18-9-5-2-6-10-18/h1-14H,16H2
InChIKeyRKEZKYWFSDFBBN-UHFFFAOYSA-N
MW447.39 g/mol
LogP7.89
Rot. Bonds5

About 2-[(2,4-dichlorophenyl)methylsulfanyl]-4,6-diphenylpyridine-3-carbonitrile

2-[(2,4-dichlorophenyl)methylsulfanyl]-4,6-diphenylpyridine-3-carbonitrile (PubChem CID 3133258) has the molecular formula C25H16Cl2N2S and a molecular weight of 447.39 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methylsulfanyl]-4,6-diphenylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methylsulfanyl]-4,6-diphenylpyridine-3-carbonitrile
PubChem CID3133258
Molecular FormulaC25H16Cl2N2S
Molecular Weight447.39 g/mol
Exact Mass446.04
IUPAC Name2-[(2,4-dichlorophenyl)methylsulfanyl]-4,6-diphenylpyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCc1ccc(Cl)cc1Cl
InChIInChI=1S/C25H16Cl2N2S/c26-20-12-11-19(23(27)13-20)16-30-25-22(15-28)21(17-7-3-1-4-8-17)14-24(29-25)18-9-5-2-6-10-18/h1-14H,16H2
InChIKeyRKEZKYWFSDFBBN-UHFFFAOYSA-N
XLogP7.89
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.39
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methylsulfanyl]-4,6-diphenylpyridine-3-carbonitrile?
The IUPAC name of 2-[(2,4-dichlorophenyl)methylsulfanyl]-4,6-diphenylpyridine-3-carbonitrile (CID 3133258) is 2-[(2,4-dichlorophenyl)methylsulfanyl]-4,6-diphenylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methylsulfanyl]-4,6-diphenylpyridine-3-carbonitrile?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methylsulfanyl]-4,6-diphenylpyridine-3-carbonitrile is N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methylsulfanyl]-4,6-diphenylpyridine-3-carbonitrile?
The InChIKey is RKEZKYWFSDFBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Cl2N2S/c26-20-12-11-19(23(27)13-20)16-30-25-22(15-28)21(17-7-3-1-4-8-17)14-24(29-25)18-9-5-2-6-10-18/h1-14H,16H2.
What are the key properties of 2-[(2,4-dichlorophenyl)methylsulfanyl]-4,6-diphenylpyridine-3-carbonitrile?
2-[(2,4-dichlorophenyl)methylsulfanyl]-4,6-diphenylpyridine-3-carbonitrile has a molecular weight of 447.39 g/mol, XLogP of 7.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methylsulfanyl]-4,6-diphenylpyridine-3-carbonitrile is sourced from PubChem (CID 3133258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).