3,5-dimethyl-4-[2-[2-(1,2,3-trimethylcyclobutyl)phenyl]imidazol-1-yl]benzonitrile;ethene

C27H31N3 — CID 144761416

IUPAC3,5-dimethyl-4-[2-[2-(1,2,3-trimethylcyclobutyl)phenyl]imidazol-1-yl]benzonitrile;ethene
SMILESC=C.Cc1cc(C#N)cc(C)c1-n1ccnc1-c1ccccc1C1(C)CC(C)C1C
InChIInChI=1S/C25H27N3.C2H4/c1-16-12-20(15-26)13-17(2)23(16)28-11-10-27-24(28)21-8-6-7-9-22(21)25(5)14-18(3)19(25)4;1-2/h6-13,18-19H,14H2,1-5H3;1-2H2
InChIKeyYOFZWIQWIXLBJL-UHFFFAOYSA-N
MW397.57 g/mol
LogP6.76
Rot. Bonds3

About 3,5-dimethyl-4-[2-[2-(1,2,3-trimethylcyclobutyl)phenyl]imidazol-1-yl]benzonitrile;ethene

3,5-dimethyl-4-[2-[2-(1,2,3-trimethylcyclobutyl)phenyl]imidazol-1-yl]benzonitrile;ethene (PubChem CID 144761416) has the molecular formula C27H31N3 and a molecular weight of 397.57 g/mol. Its IUPAC name is 3,5-dimethyl-4-[2-[2-(1,2,3-trimethylcyclobutyl)phenyl]imidazol-1-yl]benzonitrile;ethene.

Molecular Properties

Compound Name3,5-dimethyl-4-[2-[2-(1,2,3-trimethylcyclobutyl)phenyl]imidazol-1-yl]benzonitrile;ethene
PubChem CID144761416
Molecular FormulaC27H31N3
Molecular Weight397.57 g/mol
Exact Mass397.25
IUPAC Name3,5-dimethyl-4-[2-[2-(1,2,3-trimethylcyclobutyl)phenyl]imidazol-1-yl]benzonitrile;ethene
SMILESC=C.Cc1cc(C#N)cc(C)c1-n1ccnc1-c1ccccc1C1(C)CC(C)C1C
InChIInChI=1S/C25H27N3.C2H4/c1-16-12-20(15-26)13-17(2)23(16)28-11-10-27-24(28)21-8-6-7-9-22(21)25(5)14-18(3)19(25)4;1-2/h6-13,18-19H,14H2,1-5H3;1-2H2
InChIKeyYOFZWIQWIXLBJL-UHFFFAOYSA-N
XLogP6.76
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.57
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[1-(2,6-dimethylphenyl)imidazol-2-yl]-3-methylbenzonitrile
CID 170293555
3-[5-(cyclopentylmethyl)imidazo[1,2-b]isoindol-5-yl]benzonitrile
CID 58415603
2-[2-(2-methylbutan-2-yl)phenyl]-1-(2,4,6-trimethylphenyl)imidazole
CID 143943961
1-(4-methyl-2,6-diphenylphenyl)-2-(2-methylphenyl)imidazole
CID 58750814
3-[1-[2,6-bis(3,5-dimethylphenyl)phenyl]imidazol-2-yl]-4-(2-methylbutan-2-yl)benzonitrile
CID 137496816
5-methyl-4-(1-methylspiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-yl)benzene-1,3-dicarbonitrile
CID 123840962
1-(2,6-dimethylpiperidin-1-yl)-3-[5-(4-fluorophenyl)imidazo[1,2-b]isoindol-5-yl]propan-1-one
CID 58415521
5-methyl-5-(4-methylphenyl)imidazo[2,1-a]isoindole
CID 91516948
2-(2,3-dimethyl-1-benzothiophen-7-yl)-1-(2,4,6-trimethylphenyl)imidazole
CID 159306749
3-[3-[9-[3,5-bis(3-cyano-5-methylphenyl)phenyl]fluoren-9-yl]-5-(3-cyano-5-methylphenyl)phenyl]-5-methylbenzonitrile
CID 70792678
1-(2,6-dimethylpiperidin-1-yl)-3-[5-(4-methylphenyl)imidazo[1,2-b]isoindol-5-yl]propan-1-one
CID 70885230
5-(cyclohexylmethyl)-5-phenylimidazo[2,1-a]isoindole
CID 91476831

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[2-[2-(1,2,3-trimethylcyclobutyl)phenyl]imidazol-1-yl]benzonitrile;ethene?
The IUPAC name of 3,5-dimethyl-4-[2-[2-(1,2,3-trimethylcyclobutyl)phenyl]imidazol-1-yl]benzonitrile;ethene (CID 144761416) is 3,5-dimethyl-4-[2-[2-(1,2,3-trimethylcyclobutyl)phenyl]imidazol-1-yl]benzonitrile;ethene.
What is the SMILES notation for 3,5-dimethyl-4-[2-[2-(1,2,3-trimethylcyclobutyl)phenyl]imidazol-1-yl]benzonitrile;ethene?
The canonical SMILES for 3,5-dimethyl-4-[2-[2-(1,2,3-trimethylcyclobutyl)phenyl]imidazol-1-yl]benzonitrile;ethene is C=C.Cc1cc(C#N)cc(C)c1-n1ccnc1-c1ccccc1C1(C)CC(C)C1C.
What is the InChIKey of 3,5-dimethyl-4-[2-[2-(1,2,3-trimethylcyclobutyl)phenyl]imidazol-1-yl]benzonitrile;ethene?
The InChIKey is YOFZWIQWIXLBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3.C2H4/c1-16-12-20(15-26)13-17(2)23(16)28-11-10-27-24(28)21-8-6-7-9-22(21)25(5)14-18(3)19(25)4;1-2/h6-13,18-19H,14H2,1-5H3;1-2H2.
What are the key properties of 3,5-dimethyl-4-[2-[2-(1,2,3-trimethylcyclobutyl)phenyl]imidazol-1-yl]benzonitrile;ethene?
3,5-dimethyl-4-[2-[2-(1,2,3-trimethylcyclobutyl)phenyl]imidazol-1-yl]benzonitrile;ethene has a molecular weight of 397.57 g/mol, XLogP of 6.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[2-[2-(1,2,3-trimethylcyclobutyl)phenyl]imidazol-1-yl]benzonitrile;ethene is sourced from PubChem (CID 144761416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).