2-tert-butyl-4-[3,3-dimethyl-2-(3-methylimidazol-4-yl)butan-2-yl]benzonitrile;2-tert-butyl-4-(3,3-dimethyl-2-pyridin-2-ylbutan-2-yl)benzonitrile;2-tert-butyl-4-(3,3-dimethyl-2-pyridin-3-ylbutan-2-yl)benzonitrile;2-tert-butyl-4-(3,3-dimethyl-2-pyridin-4-ylbutan-2-yl)benzonitrile;2-tert-butyl-4-(2-imidazol-1-yl-3,3-dimethylbutan-2-yl)benzonitrile;ethane

C113H158N12 — CID 160912347

About 2-tert-butyl-4-[3,3-dimethyl-2-(3-methylimidazol-4-yl)butan-2-yl]benzonitrile;2-tert-butyl-4-(3,3-dimethyl-2-pyridin-2-ylbutan-2-yl)benzonitrile;2-tert-butyl-4-(3,3-dimethyl-2-pyridin-3-ylbutan-2-yl)benzonitrile;2-tert-butyl-4-(3,3-dimethyl-2-pyridin-4-ylbutan-2-yl)benzonitrile;2-tert-butyl-4-(2-imidazol-1-yl-3,3-dimethylbutan-2-yl)benzonitrile;ethane

2-tert-butyl-4-[3,3-dimethyl-2-(3-methylimidazol-4-yl)butan-2-yl]benzonitrile;2-tert-butyl-4-(3,3-dimethyl-2-pyridin-2-ylbutan-2-yl)benzonitrile;2-tert-butyl-4-(3,3-dimethyl-2-pyridin-3-ylbutan-2-yl)benzonitrile;2-tert-butyl-4-(3,3-dimethyl-2-pyridin-4-ylbutan-2-yl)benzonitrile;2-tert-butyl-4-(2-imidazol-1-yl-3,3-dimethylbutan-2-yl)benzonitrile;ethane (PubChem CID 160912347) has the molecular formula C113H158N12 and a molecular weight of 1684.59 g/mol. Its IUPAC name is 2-tert-butyl-4-[3,3-dimethyl-2-(3-methylimidazol-4-yl)butan-2-yl]benzonitrile;2-tert-butyl-4-(3,3-dimethyl-2-pyridin-2-ylbutan-2-yl)benzonitrile;2-tert-butyl-4-(3,3-dimethyl-2-pyridin-3-ylbutan-2-yl)benzonitrile;2-tert-butyl-4-(3,3-dimethyl-2-pyridin-4-ylbutan-2-yl)benzonitrile;2-tert-butyl-4-(2-imidazol-1-yl-3,3-dimethylbutan-2-yl)benzonitrile;ethane.

Molecular Properties

• Compound Name: 2-tert-butyl-4-[3,3-dimethyl-2-(3-methylimidazol-4-yl)butan-2-yl]benzonitrile;2-tert-butyl-4-(3,3-dimethyl-2-pyridin-2-ylbutan-2-yl)benzonitrile;2-tert-butyl-4-(3,3-dimethyl-2-pyridin-3-ylbutan-2-yl)benzonitrile;2-tert-butyl-4-(3,3-dimethyl-2-pyridin-4-ylbutan-2-yl)benzonitrile;2-tert-butyl-4-(2-imidazol-1-yl-3,3-dimethylbutan-2-yl)benzonitrile;ethane
• PubChem CID: 160912347
• Molecular Formula: C113H158N12
• Molecular Weight: 1684.59 g/mol
• Exact Mass: 1683.27
• IUPAC Name: 2-tert-butyl-4-[3,3-dimethyl-2-(3-methylimidazol-4-yl)butan-2-yl]benzonitrile;2-tert-butyl-4-(3,3-dimethyl-2-pyridin-2-ylbutan-2-yl)benzonitrile;2-tert-butyl-4-(3,3-dimethyl-2-pyridin-3-ylbutan-2-yl)benzonitrile;2-tert-butyl-4-(3,3-dimethyl-2-pyridin-4-ylbutan-2-yl)benzonitrile;2-tert-butyl-4-(2-imidazol-1-yl-3,3-dimethylbutan-2-yl)benzonitrile;ethane
• SMILES: CC.CC.CC.CC(C)(C)c1cc(C(C)(c2ccccn2)C(C)(C)C)ccc1C#N.CC(C)(C)c1cc(C(C)(c2cccnc2)C(C)(C)C)ccc1C#N.CC(C)(C)c1cc(C(C)(c2ccncc2)C(C)(C)C)ccc1C#N.CC(C)(C)c1cc(C(C)(n2ccnc2)C(C)(C)C)ccc1C#N.Cn1cncc1C(C)(c1ccc(C#N)c(C(C)(C)C)c1)C(C)(C)C
• InChI: InChI=1S/3C22H28N2.C21H29N3.C20H27N3.3C2H6/c1-20(2,3)19-14-18(9-8-16(19)15-23)22(7,21(4,5)6)17-10-12-24-13-11-17;1-20(2,3)19-13-17(11-10-16(19)14-23)22(7,21(4,5)6)18-9-8-12-24-15-18;1-20(2,3)18-14-17(12-11-16(18)15-23)22(7,21(4,5)6)19-10-8-9-13-24-19;1-19(2,3)17-11-16(10-9-15(17)12-22)21(7,20(4,5)6)18-13-23-14-24(18)8;1-18(2,3)17-12-16(9-8-15(17)13-21)20(7,19(4,5)6)23-11-10-22-14-23;3*1-2/h8-14H,1-7H3;8-13,15H,1-7H3;8-14H,1-7H3;9-11,13-14H,1-8H3;8-12,14H,1-7H3;3*1-2H3
• InChIKey: SQYNOXWNGABASJ-UHFFFAOYSA-N
• XLogP: 29.69
• TPSA: 193.26 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1684.59
LogP ≤ 5	29.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[3,3-dimethyl-2-(3-methylimidazol-4-yl)butan-2-yl]benzonitrile;2-tert-butyl-4-(3,3-dimethyl-2-pyridin-2-ylbutan-2-yl)benzonitrile;2-tert-butyl-4-(3,3-dimethyl-2-pyridin-3-ylbutan-2-yl)benzonitrile;2-tert-butyl-4-(3,3-dimethyl-2-pyridin-4-ylbutan-2-yl)benzonitrile;2-tert-butyl-4-(2-imidazol-1-yl-3,3-dimethylbutan-2-yl)benzonitrile;ethane?

The IUPAC name of 2-tert-butyl-4-[3,3-dimethyl-2-(3-methylimidazol-4-yl)butan-2-yl]benzonitrile;2-tert-butyl-4-(3,3-dimethyl-2-pyridin-2-ylbutan-2-yl)benzonitrile;2-tert-butyl-4-(3,3-dimethyl-2-pyridin-3-ylbutan-2-yl)benzonitrile;2-tert-butyl-4-(3,3-dimethyl-2-pyridin-4-ylbutan-2-yl)benzonitrile;2-tert-butyl-4-(2-imidazol-1-yl-3,3-dimethylbutan-2-yl)benzonitrile;ethane (CID 160912347) is 2-tert-butyl-4-[3,3-dimethyl-2-(3-methylimidazol-4-yl)butan-2-yl]benzonitrile;2-tert-butyl-4-(3,3-dimethyl-2-pyridin-2-ylbutan-2-yl)benzonitrile;2-tert-butyl-4-(3,3-dimethyl-2-pyridin-3-ylbutan-2-yl)benzonitrile;2-tert-butyl-4-(3,3-dimethyl-2-pyridin-4-ylbutan-2-yl)benzonitrile;2-tert-butyl-4-(2-imidazol-1-yl-3,3-dimethylbutan-2-yl)benzonitrile;ethane.

What is the SMILES notation for 2-tert-butyl-4-[3,3-dimethyl-2-(3-methylimidazol-4-yl)butan-2-yl]benzonitrile;2-tert-butyl-4-(3,3-dimethyl-2-pyridin-2-ylbutan-2-yl)benzonitrile;2-tert-butyl-4-(3,3-dimethyl-2-pyridin-3-ylbutan-2-yl)benzonitrile;2-tert-butyl-4-(3,3-dimethyl-2-pyridin-4-ylbutan-2-yl)benzonitrile;2-tert-butyl-4-(2-imidazol-1-yl-3,3-dimethylbutan-2-yl)benzonitrile;ethane?

The canonical SMILES for 2-tert-butyl-4-[3,3-dimethyl-2-(3-methylimidazol-4-yl)butan-2-yl]benzonitrile;2-tert-butyl-4-(3,3-dimethyl-2-pyridin-2-ylbutan-2-yl)benzonitrile;2-tert-butyl-4-(3,3-dimethyl-2-pyridin-3-ylbutan-2-yl)benzonitrile;2-tert-butyl-4-(3,3-dimethyl-2-pyridin-4-ylbutan-2-yl)benzonitrile;2-tert-butyl-4-(2-imidazol-1-yl-3,3-dimethylbutan-2-yl)benzonitrile;ethane is CC.CC.CC.CC(C)(C)c1cc(C(C)(c2ccccn2)C(C)(C)C)ccc1C#N.CC(C)(C)c1cc(C(C)(c2cccnc2)C(C)(C)C)ccc1C#N.CC(C)(C)c1cc(C(C)(c2ccncc2)C(C)(C)C)ccc1C#N.CC(C)(C)c1cc(C(C)(n2ccnc2)C(C)(C)C)ccc1C#N.Cn1cncc1C(C)(c1ccc(C#N)c(C(C)(C)C)c1)C(C)(C)C.

What is the InChIKey of 2-tert-butyl-4-[3,3-dimethyl-2-(3-methylimidazol-4-yl)butan-2-yl]benzonitrile;2-tert-butyl-4-(3,3-dimethyl-2-pyridin-2-ylbutan-2-yl)benzonitrile;2-tert-butyl-4-(3,3-dimethyl-2-pyridin-3-ylbutan-2-yl)benzonitrile;2-tert-butyl-4-(3,3-dimethyl-2-pyridin-4-ylbutan-2-yl)benzonitrile;2-tert-butyl-4-(2-imidazol-1-yl-3,3-dimethylbutan-2-yl)benzonitrile;ethane?

The InChIKey is SQYNOXWNGABASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C22H28N2.C21H29N3.C20H27N3.3C2H6/c1-20(2,3)19-14-18(9-8-16(19)15-23)22(7,21(4,5)6)17-10-12-24-13-11-17;1-20(2,3)19-13-17(11-10-16(19)14-23)22(7,21(4,5)6)18-9-8-12-24-15-18;1-20(2,3)18-14-17(12-11-16(18)15-23)22(7,21(4,5)6)19-10-8-9-13-24-19;1-19(2,3)17-11-16(10-9-15(17)12-22)21(7,20(4,5)6)18-13-23-14-24(18)8;1-18(2,3)17-12-16(9-8-15(17)13-21)20(7,19(4,5)6)23-11-10-22-14-23;3*1-2/h8-14H,1-7H3;8-13,15H,1-7H3;8-14H,1-7H3;9-11,13-14H,1-8H3;8-12,14H,1-7H3;3*1-2H3.

What are the key properties of 2-tert-butyl-4-[3,3-dimethyl-2-(3-methylimidazol-4-yl)butan-2-yl]benzonitrile;2-tert-butyl-4-(3,3-dimethyl-2-pyridin-2-ylbutan-2-yl)benzonitrile;2-tert-butyl-4-(3,3-dimethyl-2-pyridin-3-ylbutan-2-yl)benzonitrile;2-tert-butyl-4-(3,3-dimethyl-2-pyridin-4-ylbutan-2-yl)benzonitrile;2-tert-butyl-4-(2-imidazol-1-yl-3,3-dimethylbutan-2-yl)benzonitrile;ethane?

2-tert-butyl-4-[3,3-dimethyl-2-(3-methylimidazol-4-yl)butan-2-yl]benzonitrile;2-tert-butyl-4-(3,3-dimethyl-2-pyridin-2-ylbutan-2-yl)benzonitrile;2-tert-butyl-4-(3,3-dimethyl-2-pyridin-3-ylbutan-2-yl)benzonitrile;2-tert-butyl-4-(3,3-dimethyl-2-pyridin-4-ylbutan-2-yl)benzonitrile;2-tert-butyl-4-(2-imidazol-1-yl-3,3-dimethylbutan-2-yl)benzonitrile;ethane has a molecular weight of 1684.59 g/mol, XLogP of 29.69, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-4-[3,3-dimethyl-2-(3-methylimidazol-4-yl)butan-2-yl]benzonitrile;2-tert-butyl-4-(3,3-dimethyl-2-pyridin-2-ylbutan-2-yl)benzonitrile;2-tert-butyl-4-(3,3-dimethyl-2-pyridin-3-ylbutan-2-yl)benzonitrile;2-tert-butyl-4-(3,3-dimethyl-2-pyridin-4-ylbutan-2-yl)benzonitrile;2-tert-butyl-4-(2-imidazol-1-yl-3,3-dimethylbutan-2-yl)benzonitrile;ethane is sourced from PubChem (CID 160912347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).