3-[[1-(2,6-diphenylphenyl)imidazol-2-yl]methyl]benzonitrile

C29H21N3 — CID 172522459

IUPAC3-[[1-(2,6-diphenylphenyl)imidazol-2-yl]methyl]benzonitrile
SMILESN#Cc1cccc(Cc2nccn2-c2c(-c3ccccc3)cccc2-c2ccccc2)c1
InChIInChI=1S/C29H21N3/c30-21-23-10-7-9-22(19-23)20-28-31-17-18-32(28)29-26(24-11-3-1-4-12-24)15-8-16-27(29)25-13-5-2-6-14-25/h1-19H,20H2
InChIKeyLZHPRUPKACTUHF-UHFFFAOYSA-N
MW411.51 g/mol
LogP6.67
Rot. Bonds5

About 3-[[1-(2,6-diphenylphenyl)imidazol-2-yl]methyl]benzonitrile

3-[[1-(2,6-diphenylphenyl)imidazol-2-yl]methyl]benzonitrile (PubChem CID 172522459) has the molecular formula C29H21N3 and a molecular weight of 411.51 g/mol. Its IUPAC name is 3-[[1-(2,6-diphenylphenyl)imidazol-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[1-(2,6-diphenylphenyl)imidazol-2-yl]methyl]benzonitrile
PubChem CID172522459
Molecular FormulaC29H21N3
Molecular Weight411.51 g/mol
Exact Mass411.17
IUPAC Name3-[[1-(2,6-diphenylphenyl)imidazol-2-yl]methyl]benzonitrile
SMILESN#Cc1cccc(Cc2nccn2-c2c(-c3ccccc3)cccc2-c2ccccc2)c1
InChIInChI=1S/C29H21N3/c30-21-23-10-7-9-22(19-23)20-28-31-17-18-32(28)29-26(24-11-3-1-4-12-24)15-8-16-27(29)25-13-5-2-6-14-25/h1-19H,20H2
InChIKeyLZHPRUPKACTUHF-UHFFFAOYSA-N
XLogP6.67
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.51
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2,6-diphenylphenyl)imidazol-2-yl]methyl]benzonitrile?
The IUPAC name of 3-[[1-(2,6-diphenylphenyl)imidazol-2-yl]methyl]benzonitrile (CID 172522459) is 3-[[1-(2,6-diphenylphenyl)imidazol-2-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[1-(2,6-diphenylphenyl)imidazol-2-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[1-(2,6-diphenylphenyl)imidazol-2-yl]methyl]benzonitrile is N#Cc1cccc(Cc2nccn2-c2c(-c3ccccc3)cccc2-c2ccccc2)c1.
What is the InChIKey of 3-[[1-(2,6-diphenylphenyl)imidazol-2-yl]methyl]benzonitrile?
The InChIKey is LZHPRUPKACTUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N3/c30-21-23-10-7-9-22(19-23)20-28-31-17-18-32(28)29-26(24-11-3-1-4-12-24)15-8-16-27(29)25-13-5-2-6-14-25/h1-19H,20H2.
What are the key properties of 3-[[1-(2,6-diphenylphenyl)imidazol-2-yl]methyl]benzonitrile?
3-[[1-(2,6-diphenylphenyl)imidazol-2-yl]methyl]benzonitrile has a molecular weight of 411.51 g/mol, XLogP of 6.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2,6-diphenylphenyl)imidazol-2-yl]methyl]benzonitrile is sourced from PubChem (CID 172522459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).