4,5-bis[(4-tert-butylphenyl)sulfanyl]benzene-1,2-dicarbonitrile

C28H28N2S2 — CID 135071934

IUPAC4,5-bis[(4-tert-butylphenyl)sulfanyl]benzene-1,2-dicarbonitrile
SMILESCC(C)(C)c1ccc(Sc2cc(C#N)c(C#N)cc2Sc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C28H28N2S2/c1-27(2,3)21-7-11-23(12-8-21)31-25-15-19(17-29)20(18-30)16-26(25)32-24-13-9-22(10-14-24)28(4,5)6/h7-16H,1-6H3
InChIKeyQLDSHOLHCHEOQT-UHFFFAOYSA-N
MW456.68 g/mol
LogP8.33
Rot. Bonds4

About 4,5-bis[(4-tert-butylphenyl)sulfanyl]benzene-1,2-dicarbonitrile

4,5-bis[(4-tert-butylphenyl)sulfanyl]benzene-1,2-dicarbonitrile (PubChem CID 135071934) has the molecular formula C28H28N2S2 and a molecular weight of 456.68 g/mol. Its IUPAC name is 4,5-bis[(4-tert-butylphenyl)sulfanyl]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4,5-bis[(4-tert-butylphenyl)sulfanyl]benzene-1,2-dicarbonitrile
PubChem CID135071934
Molecular FormulaC28H28N2S2
Molecular Weight456.68 g/mol
Exact Mass456.17
IUPAC Name4,5-bis[(4-tert-butylphenyl)sulfanyl]benzene-1,2-dicarbonitrile
SMILESCC(C)(C)c1ccc(Sc2cc(C#N)c(C#N)cc2Sc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C28H28N2S2/c1-27(2,3)21-7-11-23(12-8-21)31-25-15-19(17-29)20(18-30)16-26(25)32-24-13-9-22(10-14-24)28(4,5)6/h7-16H,1-6H3
InChIKeyQLDSHOLHCHEOQT-UHFFFAOYSA-N
XLogP8.33
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.68
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-tert-butylphenyl)sulfanylbenzonitrile
CID 15643695
2-(4-tert-butylphenyl)sulfanyl-6-fluorobenzonitrile
CID 79523105
2-methyl-4-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-7-carbonitrile
CID 175588173
2-(4-bromophenyl)sulfanyl-5-(trifluoromethyl)benzonitrile
CID 1489517
2-(4-tert-butylphenyl)sulfanyl-5-methylaniline
CID 43349635
2-(4-methoxyphenyl)sulfanylbenzene-1,4-dicarbonitrile
CID 10778161
2-(4-tert-butylphenyl)sulfanyl-5-iodoaniline
CID 66081770
2-amino-6-(4-tert-butylphenyl)pyridine-3-carbonitrile
CID 55045756
2-(4-chlorophenyl)sulfanylbenzene-1,4-dicarbonitrile
CID 10516242
1-bromo-4-(4-tert-butylphenyl)sulfanylbenzene
CID 19764811
2-[2-(4-tert-butylphenyl)ethynyl]benzonitrile
CID 156693057
1-[4-(4-tert-butylphenyl)sulfanyl-3-fluorophenyl]ethanone
CID 43235464

Frequently Asked Questions

What is the IUPAC name of 4,5-bis[(4-tert-butylphenyl)sulfanyl]benzene-1,2-dicarbonitrile?
The IUPAC name of 4,5-bis[(4-tert-butylphenyl)sulfanyl]benzene-1,2-dicarbonitrile (CID 135071934) is 4,5-bis[(4-tert-butylphenyl)sulfanyl]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4,5-bis[(4-tert-butylphenyl)sulfanyl]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4,5-bis[(4-tert-butylphenyl)sulfanyl]benzene-1,2-dicarbonitrile is CC(C)(C)c1ccc(Sc2cc(C#N)c(C#N)cc2Sc2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 4,5-bis[(4-tert-butylphenyl)sulfanyl]benzene-1,2-dicarbonitrile?
The InChIKey is QLDSHOLHCHEOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2S2/c1-27(2,3)21-7-11-23(12-8-21)31-25-15-19(17-29)20(18-30)16-26(25)32-24-13-9-22(10-14-24)28(4,5)6/h7-16H,1-6H3.
What are the key properties of 4,5-bis[(4-tert-butylphenyl)sulfanyl]benzene-1,2-dicarbonitrile?
4,5-bis[(4-tert-butylphenyl)sulfanyl]benzene-1,2-dicarbonitrile has a molecular weight of 456.68 g/mol, XLogP of 8.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis[(4-tert-butylphenyl)sulfanyl]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 135071934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).