3-[5,6-bis(3-tert-butyl-5-methylphenyl)pyrazin-2-yl]-2-methylbenzonitrile

C34H37N3 — CID 156902451

IUPAC3-[5,6-bis(3-tert-butyl-5-methylphenyl)pyrazin-2-yl]-2-methylbenzonitrile
SMILESCc1cc(-c2ncc(-c3cccc(C#N)c3C)nc2-c2cc(C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C34H37N3/c1-21-13-25(17-27(15-21)33(4,5)6)31-32(26-14-22(2)16-28(18-26)34(7,8)9)37-30(20-36-31)29-12-10-11-24(19-35)23(29)3/h10-18,20H,1-9H3
InChIKeySUBGBTFVVULYQY-UHFFFAOYSA-N
MW487.69 g/mol
LogP8.87
Rot. Bonds3

About 3-[5,6-bis(3-tert-butyl-5-methylphenyl)pyrazin-2-yl]-2-methylbenzonitrile

3-[5,6-bis(3-tert-butyl-5-methylphenyl)pyrazin-2-yl]-2-methylbenzonitrile (PubChem CID 156902451) has the molecular formula C34H37N3 and a molecular weight of 487.69 g/mol. Its IUPAC name is 3-[5,6-bis(3-tert-butyl-5-methylphenyl)pyrazin-2-yl]-2-methylbenzonitrile.

Molecular Properties

Compound Name3-[5,6-bis(3-tert-butyl-5-methylphenyl)pyrazin-2-yl]-2-methylbenzonitrile
PubChem CID156902451
Molecular FormulaC34H37N3
Molecular Weight487.69 g/mol
Exact Mass487.30
IUPAC Name3-[5,6-bis(3-tert-butyl-5-methylphenyl)pyrazin-2-yl]-2-methylbenzonitrile
SMILESCc1cc(-c2ncc(-c3cccc(C#N)c3C)nc2-c2cc(C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C34H37N3/c1-21-13-25(17-27(15-21)33(4,5)6)31-32(26-14-22(2)16-28(18-26)34(7,8)9)37-30(20-36-31)29-12-10-11-24(19-35)23(29)3/h10-18,20H,1-9H3
InChIKeySUBGBTFVVULYQY-UHFFFAOYSA-N
XLogP8.87
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.69
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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

Launch Full Analysis

Related Compounds

2,3-Diphenylpyrazine
CID 243907
2,5-Diphenylpyrazine
CID 220958
5-Phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-12-carbonitrile
CID 10063163
5-Phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-12-carbonitrile
CID 10266457
1'-(pyridin-2-ylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]
CID 15163155
4-[5-(4-Pentylphenyl)pyridin-2-yl]benzonitrile
CID 640057
4-(3-Pyridin-3-yl-naphthalen-2-ylmethyl)benzonitrile
CID 25129119
2-Phenyl-5-(6-methylpyridin-2-ylethynyl)benzonitrile
CID 44573867
4-[6-(4-Carbamimidoyl-2-methyl-phenyl)pyrazin-2-yl]-3-methyl-benzamidine
CID 72203835
2-(3-Phenylphenyl)quinoxaline
CID 71817837
2-(3-Tert-butylphenyl)quinoxaline
CID 71817838
2,3-Dicyano-5-phenylpyrazine
CID 142907

Frequently Asked Questions

What is the IUPAC name of 3-[5,6-bis(3-tert-butyl-5-methylphenyl)pyrazin-2-yl]-2-methylbenzonitrile?
The IUPAC name of 3-[5,6-bis(3-tert-butyl-5-methylphenyl)pyrazin-2-yl]-2-methylbenzonitrile (CID 156902451) is 3-[5,6-bis(3-tert-butyl-5-methylphenyl)pyrazin-2-yl]-2-methylbenzonitrile.
What is the SMILES notation for 3-[5,6-bis(3-tert-butyl-5-methylphenyl)pyrazin-2-yl]-2-methylbenzonitrile?
The canonical SMILES for 3-[5,6-bis(3-tert-butyl-5-methylphenyl)pyrazin-2-yl]-2-methylbenzonitrile is Cc1cc(-c2ncc(-c3cccc(C#N)c3C)nc2-c2cc(C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1.
What is the InChIKey of 3-[5,6-bis(3-tert-butyl-5-methylphenyl)pyrazin-2-yl]-2-methylbenzonitrile?
The InChIKey is SUBGBTFVVULYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N3/c1-21-13-25(17-27(15-21)33(4,5)6)31-32(26-14-22(2)16-28(18-26)34(7,8)9)37-30(20-36-31)29-12-10-11-24(19-35)23(29)3/h10-18,20H,1-9H3.
What are the key properties of 3-[5,6-bis(3-tert-butyl-5-methylphenyl)pyrazin-2-yl]-2-methylbenzonitrile?
3-[5,6-bis(3-tert-butyl-5-methylphenyl)pyrazin-2-yl]-2-methylbenzonitrile has a molecular weight of 487.69 g/mol, XLogP of 8.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,6-bis(3-tert-butyl-5-methylphenyl)pyrazin-2-yl]-2-methylbenzonitrile is sourced from PubChem (CID 156902451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).