2-[5,6-bis(3,5-dimethylphenyl)pyrazin-2-yl]-3-methylbenzonitrile

C28H25N3 — CID 129241512

IUPAC2-[5,6-bis(3,5-dimethylphenyl)pyrazin-2-yl]-3-methylbenzonitrile
SMILESCc1cc(C)cc(-c2ncc(-c3c(C)cccc3C#N)nc2-c2cc(C)cc(C)c2)c1
InChIInChI=1S/C28H25N3/c1-17-9-18(2)12-23(11-17)27-28(24-13-19(3)10-20(4)14-24)31-25(16-30-27)26-21(5)7-6-8-22(26)15-29/h6-14,16H,1-5H3
InChIKeyGQIALVQCFOJIFJ-UHFFFAOYSA-N
MW403.53 g/mol
LogP6.89
Rot. Bonds3

About 2-[5,6-bis(3,5-dimethylphenyl)pyrazin-2-yl]-3-methylbenzonitrile

2-[5,6-bis(3,5-dimethylphenyl)pyrazin-2-yl]-3-methylbenzonitrile (PubChem CID 129241512) has the molecular formula C28H25N3 and a molecular weight of 403.53 g/mol. Its IUPAC name is 2-[5,6-bis(3,5-dimethylphenyl)pyrazin-2-yl]-3-methylbenzonitrile.

Molecular Properties

Compound Name2-[5,6-bis(3,5-dimethylphenyl)pyrazin-2-yl]-3-methylbenzonitrile
PubChem CID129241512
Molecular FormulaC28H25N3
Molecular Weight403.53 g/mol
Exact Mass403.20
IUPAC Name2-[5,6-bis(3,5-dimethylphenyl)pyrazin-2-yl]-3-methylbenzonitrile
SMILESCc1cc(C)cc(-c2ncc(-c3c(C)cccc3C#N)nc2-c2cc(C)cc(C)c2)c1
InChIInChI=1S/C28H25N3/c1-17-9-18(2)12-23(11-17)27-28(24-13-19(3)10-20(4)14-24)31-25(16-30-27)26-21(5)7-6-8-22(26)15-29/h6-14,16H,1-5H3
InChIKeyGQIALVQCFOJIFJ-UHFFFAOYSA-N
XLogP6.89
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.53
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[5,6-bis(3,5-dimethylphenyl)pyrazin-2-yl]-3-methylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5,6-bis(3,5-dimethylphenyl)pyrazin-2-yl]-3-methylbenzonitrile?
The IUPAC name of 2-[5,6-bis(3,5-dimethylphenyl)pyrazin-2-yl]-3-methylbenzonitrile (CID 129241512) is 2-[5,6-bis(3,5-dimethylphenyl)pyrazin-2-yl]-3-methylbenzonitrile.
What is the SMILES notation for 2-[5,6-bis(3,5-dimethylphenyl)pyrazin-2-yl]-3-methylbenzonitrile?
The canonical SMILES for 2-[5,6-bis(3,5-dimethylphenyl)pyrazin-2-yl]-3-methylbenzonitrile is Cc1cc(C)cc(-c2ncc(-c3c(C)cccc3C#N)nc2-c2cc(C)cc(C)c2)c1.
What is the InChIKey of 2-[5,6-bis(3,5-dimethylphenyl)pyrazin-2-yl]-3-methylbenzonitrile?
The InChIKey is GQIALVQCFOJIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3/c1-17-9-18(2)12-23(11-17)27-28(24-13-19(3)10-20(4)14-24)31-25(16-30-27)26-21(5)7-6-8-22(26)15-29/h6-14,16H,1-5H3.
What are the key properties of 2-[5,6-bis(3,5-dimethylphenyl)pyrazin-2-yl]-3-methylbenzonitrile?
2-[5,6-bis(3,5-dimethylphenyl)pyrazin-2-yl]-3-methylbenzonitrile has a molecular weight of 403.53 g/mol, XLogP of 6.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,6-bis(3,5-dimethylphenyl)pyrazin-2-yl]-3-methylbenzonitrile is sourced from PubChem (CID 129241512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).