3-[1-[2,6-bis(3,5-dimethylphenyl)phenyl]imidazol-2-yl]-4-(2-methylbutan-2-yl)benzonitrile

C37H37N3 — CID 137496816

IUPAC3-[1-[2,6-bis(3,5-dimethylphenyl)phenyl]imidazol-2-yl]-4-(2-methylbutan-2-yl)benzonitrile
SMILESCCC(C)(C)c1ccc(C#N)cc1-c1nccn1-c1c(-c2cc(C)cc(C)c2)cccc1-c1cc(C)cc(C)c1
InChIInChI=1S/C37H37N3/c1-8-37(6,7)34-13-12-28(23-38)22-33(34)36-39-14-15-40(36)35-31(29-18-24(2)16-25(3)19-29)10-9-11-32(35)30-20-26(4)17-27(5)21-30/h9-22H,8H2,1-7H3
InChIKeyBMFISQLILSSCFK-UHFFFAOYSA-N
MW523.72 g/mol
LogP9.67
Rot. Bonds6

About 3-[1-[2,6-bis(3,5-dimethylphenyl)phenyl]imidazol-2-yl]-4-(2-methylbutan-2-yl)benzonitrile

3-[1-[2,6-bis(3,5-dimethylphenyl)phenyl]imidazol-2-yl]-4-(2-methylbutan-2-yl)benzonitrile (PubChem CID 137496816) has the molecular formula C37H37N3 and a molecular weight of 523.72 g/mol. Its IUPAC name is 3-[1-[2,6-bis(3,5-dimethylphenyl)phenyl]imidazol-2-yl]-4-(2-methylbutan-2-yl)benzonitrile.

Molecular Properties

Compound Name3-[1-[2,6-bis(3,5-dimethylphenyl)phenyl]imidazol-2-yl]-4-(2-methylbutan-2-yl)benzonitrile
PubChem CID137496816
Molecular FormulaC37H37N3
Molecular Weight523.72 g/mol
Exact Mass523.30
IUPAC Name3-[1-[2,6-bis(3,5-dimethylphenyl)phenyl]imidazol-2-yl]-4-(2-methylbutan-2-yl)benzonitrile
SMILESCCC(C)(C)c1ccc(C#N)cc1-c1nccn1-c1c(-c2cc(C)cc(C)c2)cccc1-c1cc(C)cc(C)c1
InChIInChI=1S/C37H37N3/c1-8-37(6,7)34-13-12-28(23-38)22-33(34)36-39-14-15-40(36)35-31(29-18-24(2)16-25(3)19-29)10-9-11-32(35)30-20-26(4)17-27(5)21-30/h9-22H,8H2,1-7H3
InChIKeyBMFISQLILSSCFK-UHFFFAOYSA-N
XLogP9.67
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.72
LogP ≤ 59.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(2-methylbutan-2-yl)phenyl]-1-(2,4,6-trimethylphenyl)imidazole
CID 143943961
4-[1-(2,6-dimethylphenyl)imidazol-2-yl]-3-methylbenzonitrile
CID 170293555
3-hydroxy-4-(2-methylbutan-2-yl)benzonitrile
CID 154951803
3-[[1-(2,6-diphenylphenyl)imidazol-2-yl]methyl]benzonitrile
CID 172522459
1-(4-methyl-2,6-diphenylphenyl)-2-(2-methylphenyl)imidazole
CID 58750814
6-methyl-5-(2-methylbutan-2-yl)pyridine-3-carbonitrile
CID 154965989
2-[2-(2,3-dimethylpentan-3-yl)phenyl]-1-[2,6-di(propan-2-yl)phenyl]imidazole;ethane
CID 145383767
3-(3,5-dimethylphenyl)-4-fluorobenzonitrile
CID 82115047
1-(2,6-ditert-butyl-4-methylphenyl)-2-phenylimidazole
CID 140703322
1-ethyl-2-[[2-(3-methylphenyl)imidazol-1-yl]methyl]benzimidazole-5-carbonitrile
CID 22379915
2-(2-tert-butylphenyl)-1-(2,6-dibutylphenyl)imidazole
CID 139394307
2-[2-(3,4-dimethylhexan-3-yl)phenyl]-1-[2,6-di(propan-2-yl)phenyl]imidazole
CID 123378670

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2,6-bis(3,5-dimethylphenyl)phenyl]imidazol-2-yl]-4-(2-methylbutan-2-yl)benzonitrile?
The IUPAC name of 3-[1-[2,6-bis(3,5-dimethylphenyl)phenyl]imidazol-2-yl]-4-(2-methylbutan-2-yl)benzonitrile (CID 137496816) is 3-[1-[2,6-bis(3,5-dimethylphenyl)phenyl]imidazol-2-yl]-4-(2-methylbutan-2-yl)benzonitrile.
What is the SMILES notation for 3-[1-[2,6-bis(3,5-dimethylphenyl)phenyl]imidazol-2-yl]-4-(2-methylbutan-2-yl)benzonitrile?
The canonical SMILES for 3-[1-[2,6-bis(3,5-dimethylphenyl)phenyl]imidazol-2-yl]-4-(2-methylbutan-2-yl)benzonitrile is CCC(C)(C)c1ccc(C#N)cc1-c1nccn1-c1c(-c2cc(C)cc(C)c2)cccc1-c1cc(C)cc(C)c1.
What is the InChIKey of 3-[1-[2,6-bis(3,5-dimethylphenyl)phenyl]imidazol-2-yl]-4-(2-methylbutan-2-yl)benzonitrile?
The InChIKey is BMFISQLILSSCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N3/c1-8-37(6,7)34-13-12-28(23-38)22-33(34)36-39-14-15-40(36)35-31(29-18-24(2)16-25(3)19-29)10-9-11-32(35)30-20-26(4)17-27(5)21-30/h9-22H,8H2,1-7H3.
What are the key properties of 3-[1-[2,6-bis(3,5-dimethylphenyl)phenyl]imidazol-2-yl]-4-(2-methylbutan-2-yl)benzonitrile?
3-[1-[2,6-bis(3,5-dimethylphenyl)phenyl]imidazol-2-yl]-4-(2-methylbutan-2-yl)benzonitrile has a molecular weight of 523.72 g/mol, XLogP of 9.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2,6-bis(3,5-dimethylphenyl)phenyl]imidazol-2-yl]-4-(2-methylbutan-2-yl)benzonitrile is sourced from PubChem (CID 137496816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).