4-[[2-[2-[(4-cyanophenyl)methyl]-4-methylphenyl]sulfanyl-5-methylphenyl]methyl]benzonitrile

C30H24N2S — CID 141479326

IUPAC4-[[2-[2-[(4-cyanophenyl)methyl]-4-methylphenyl]sulfanyl-5-methylphenyl]methyl]benzonitrile
SMILESCc1ccc(Sc2ccc(C)cc2Cc2ccc(C#N)cc2)c(Cc2ccc(C#N)cc2)c1
InChIInChI=1S/C30H24N2S/c1-21-3-13-29(27(15-21)17-23-5-9-25(19-31)10-6-23)33-30-14-4-22(2)16-28(30)18-24-7-11-26(20-32)12-8-24/h3-16H,17-18H2,1-2H3
InChIKeySYJSUDCQJVXUEH-UHFFFAOYSA-N
MW444.60 g/mol
LogP7.38
Rot. Bonds6

About 4-[[2-[2-[(4-cyanophenyl)methyl]-4-methylphenyl]sulfanyl-5-methylphenyl]methyl]benzonitrile

4-[[2-[2-[(4-cyanophenyl)methyl]-4-methylphenyl]sulfanyl-5-methylphenyl]methyl]benzonitrile (PubChem CID 141479326) has the molecular formula C30H24N2S and a molecular weight of 444.60 g/mol. Its IUPAC name is 4-[[2-[2-[(4-cyanophenyl)methyl]-4-methylphenyl]sulfanyl-5-methylphenyl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-[2-[(4-cyanophenyl)methyl]-4-methylphenyl]sulfanyl-5-methylphenyl]methyl]benzonitrile
PubChem CID141479326
Molecular FormulaC30H24N2S
Molecular Weight444.60 g/mol
Exact Mass444.17
IUPAC Name4-[[2-[2-[(4-cyanophenyl)methyl]-4-methylphenyl]sulfanyl-5-methylphenyl]methyl]benzonitrile
SMILESCc1ccc(Sc2ccc(C)cc2Cc2ccc(C#N)cc2)c(Cc2ccc(C#N)cc2)c1
InChIInChI=1S/C30H24N2S/c1-21-3-13-29(27(15-21)17-23-5-9-25(19-31)10-6-23)33-30-14-4-22(2)16-28(30)18-24-7-11-26(20-32)12-8-24/h3-16H,17-18H2,1-2H3
InChIKeySYJSUDCQJVXUEH-UHFFFAOYSA-N
XLogP7.38
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.60
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-[(4-cyanophenyl)methyl]-4-methylphenyl]sulfanyl-5-methylphenyl]methyl]benzonitrile?
The IUPAC name of 4-[[2-[2-[(4-cyanophenyl)methyl]-4-methylphenyl]sulfanyl-5-methylphenyl]methyl]benzonitrile (CID 141479326) is 4-[[2-[2-[(4-cyanophenyl)methyl]-4-methylphenyl]sulfanyl-5-methylphenyl]methyl]benzonitrile.
What is the SMILES notation for 4-[[2-[2-[(4-cyanophenyl)methyl]-4-methylphenyl]sulfanyl-5-methylphenyl]methyl]benzonitrile?
The canonical SMILES for 4-[[2-[2-[(4-cyanophenyl)methyl]-4-methylphenyl]sulfanyl-5-methylphenyl]methyl]benzonitrile is Cc1ccc(Sc2ccc(C)cc2Cc2ccc(C#N)cc2)c(Cc2ccc(C#N)cc2)c1.
What is the InChIKey of 4-[[2-[2-[(4-cyanophenyl)methyl]-4-methylphenyl]sulfanyl-5-methylphenyl]methyl]benzonitrile?
The InChIKey is SYJSUDCQJVXUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N2S/c1-21-3-13-29(27(15-21)17-23-5-9-25(19-31)10-6-23)33-30-14-4-22(2)16-28(30)18-24-7-11-26(20-32)12-8-24/h3-16H,17-18H2,1-2H3.
What are the key properties of 4-[[2-[2-[(4-cyanophenyl)methyl]-4-methylphenyl]sulfanyl-5-methylphenyl]methyl]benzonitrile?
4-[[2-[2-[(4-cyanophenyl)methyl]-4-methylphenyl]sulfanyl-5-methylphenyl]methyl]benzonitrile has a molecular weight of 444.60 g/mol, XLogP of 7.38, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-[(4-cyanophenyl)methyl]-4-methylphenyl]sulfanyl-5-methylphenyl]methyl]benzonitrile is sourced from PubChem (CID 141479326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).