3-(3,4-dimethoxyphenyl)-2-methyl-6-methylsulfanyl-4,5-diphenylbenzonitrile

C29H25NO2S — CID 23628987

IUPAC3-(3,4-dimethoxyphenyl)-2-methyl-6-methylsulfanyl-4,5-diphenylbenzonitrile
SMILESCOc1ccc(-c2c(C)c(C#N)c(SC)c(-c3ccccc3)c2-c2ccccc2)cc1OC
InChIInChI=1S/C29H25NO2S/c1-19-23(18-30)29(33-4)28(21-13-9-6-10-14-21)27(20-11-7-5-8-12-20)26(19)22-15-16-24(31-2)25(17-22)32-3/h5-17H,1-4H3
InChIKeyHUBGHWJPEHVILN-UHFFFAOYSA-N
MW451.59 g/mol
LogP7.61
Rot. Bonds6

About 3-(3,4-dimethoxyphenyl)-2-methyl-6-methylsulfanyl-4,5-diphenylbenzonitrile

3-(3,4-dimethoxyphenyl)-2-methyl-6-methylsulfanyl-4,5-diphenylbenzonitrile (PubChem CID 23628987) has the molecular formula C29H25NO2S and a molecular weight of 451.59 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-2-methyl-6-methylsulfanyl-4,5-diphenylbenzonitrile.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-2-methyl-6-methylsulfanyl-4,5-diphenylbenzonitrile
PubChem CID23628987
Molecular FormulaC29H25NO2S
Molecular Weight451.59 g/mol
Exact Mass451.16
IUPAC Name3-(3,4-dimethoxyphenyl)-2-methyl-6-methylsulfanyl-4,5-diphenylbenzonitrile
SMILESCOc1ccc(-c2c(C)c(C#N)c(SC)c(-c3ccccc3)c2-c2ccccc2)cc1OC
InChIInChI=1S/C29H25NO2S/c1-19-23(18-30)29(33-4)28(21-13-9-6-10-14-21)27(20-11-7-5-8-12-20)26(19)22-15-16-24(31-2)25(17-22)32-3/h5-17H,1-4H3
InChIKeyHUBGHWJPEHVILN-UHFFFAOYSA-N
XLogP7.61
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.59
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-methoxy-3-(3-methoxy-4-methylphenyl)-4-methyl-2-methylsulfanyl-6-phenylbenzonitrile
CID 101373117
2-amino-5-butyl-4-(3,4-dimethoxyphenyl)-6-phenylpyridine-3-carbonitrile
CID 3116796
2-amino-5-butyl-4-(3,4-dimethoxyphenyl)-6-phenylpyridin-1-ium-3-carbonitrile
CID 7378052
5-amino-3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carbonitrile
CID 132547191
2-amino-4-fluoro-3-methoxy-6-methyl-5-phenylbenzonitrile
CID 86097441
2-(3,4-dimethoxyphenyl)-5,6-dimethyl-3-phenyl-1-benzofuran
CID 11428312
4-(3,4-dimethoxyphenyl)benzonitrile
CID 11195791
6-amino-4-(3,4-dimethoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-5-carbonitrile
CID 4890247
3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1-methyl-4-phenylisoquinoline
CID 11418585
4-(2,3,4,5,6-pentakis-phenylphenyl)benzene-1,2-dicarbonitrile
CID 86200455
3,4-dimethoxy-2-phenylbenzonitrile
CID 67635985
4-(3,4-dimethoxyphenyl)-2-fluorobenzonitrile
CID 59689087

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-2-methyl-6-methylsulfanyl-4,5-diphenylbenzonitrile?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-2-methyl-6-methylsulfanyl-4,5-diphenylbenzonitrile (CID 23628987) is 3-(3,4-dimethoxyphenyl)-2-methyl-6-methylsulfanyl-4,5-diphenylbenzonitrile.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-2-methyl-6-methylsulfanyl-4,5-diphenylbenzonitrile?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-2-methyl-6-methylsulfanyl-4,5-diphenylbenzonitrile is COc1ccc(-c2c(C)c(C#N)c(SC)c(-c3ccccc3)c2-c2ccccc2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-2-methyl-6-methylsulfanyl-4,5-diphenylbenzonitrile?
The InChIKey is HUBGHWJPEHVILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO2S/c1-19-23(18-30)29(33-4)28(21-13-9-6-10-14-21)27(20-11-7-5-8-12-20)26(19)22-15-16-24(31-2)25(17-22)32-3/h5-17H,1-4H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-2-methyl-6-methylsulfanyl-4,5-diphenylbenzonitrile?
3-(3,4-dimethoxyphenyl)-2-methyl-6-methylsulfanyl-4,5-diphenylbenzonitrile has a molecular weight of 451.59 g/mol, XLogP of 7.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-2-methyl-6-methylsulfanyl-4,5-diphenylbenzonitrile is sourced from PubChem (CID 23628987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).