4-[1-(1H-imidazol-5-yl)-2,2,2-triphenylethyl]benzonitrile

C30H23N3 — CID 22254281

IUPAC4-[1-(1H-imidazol-5-yl)-2,2,2-triphenylethyl]benzonitrile
SMILESN#Cc1ccc(C(c2cnc[nH]2)C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H23N3/c31-20-23-16-18-24(19-17-23)29(28-21-32-22-33-28)30(25-10-4-1-5-11-25,26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1-19,21-22,29H,(H,32,33)
InChIKeyGNRUJQNSTAZLIZ-UHFFFAOYSA-N
MW425.54 g/mol
LogP6.45
Rot. Bonds6

About 4-[1-(1H-imidazol-5-yl)-2,2,2-triphenylethyl]benzonitrile

4-[1-(1H-imidazol-5-yl)-2,2,2-triphenylethyl]benzonitrile (PubChem CID 22254281) has the molecular formula C30H23N3 and a molecular weight of 425.54 g/mol. Its IUPAC name is 4-[1-(1H-imidazol-5-yl)-2,2,2-triphenylethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-(1H-imidazol-5-yl)-2,2,2-triphenylethyl]benzonitrile
PubChem CID22254281
Molecular FormulaC30H23N3
Molecular Weight425.54 g/mol
Exact Mass425.19
IUPAC Name4-[1-(1H-imidazol-5-yl)-2,2,2-triphenylethyl]benzonitrile
SMILESN#Cc1ccc(C(c2cnc[nH]2)C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H23N3/c31-20-23-16-18-24(19-17-23)29(28-21-32-22-33-28)30(25-10-4-1-5-11-25,26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1-19,21-22,29H,(H,32,33)
InChIKeyGNRUJQNSTAZLIZ-UHFFFAOYSA-N
XLogP6.45
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.54
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(1H-imidazol-5-yl)-2,2,2-triphenylethyl]benzonitrile?
The IUPAC name of 4-[1-(1H-imidazol-5-yl)-2,2,2-triphenylethyl]benzonitrile (CID 22254281) is 4-[1-(1H-imidazol-5-yl)-2,2,2-triphenylethyl]benzonitrile.
What is the SMILES notation for 4-[1-(1H-imidazol-5-yl)-2,2,2-triphenylethyl]benzonitrile?
The canonical SMILES for 4-[1-(1H-imidazol-5-yl)-2,2,2-triphenylethyl]benzonitrile is N#Cc1ccc(C(c2cnc[nH]2)C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-[1-(1H-imidazol-5-yl)-2,2,2-triphenylethyl]benzonitrile?
The InChIKey is GNRUJQNSTAZLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N3/c31-20-23-16-18-24(19-17-23)29(28-21-32-22-33-28)30(25-10-4-1-5-11-25,26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1-19,21-22,29H,(H,32,33).
What are the key properties of 4-[1-(1H-imidazol-5-yl)-2,2,2-triphenylethyl]benzonitrile?
4-[1-(1H-imidazol-5-yl)-2,2,2-triphenylethyl]benzonitrile has a molecular weight of 425.54 g/mol, XLogP of 6.45, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1H-imidazol-5-yl)-2,2,2-triphenylethyl]benzonitrile is sourced from PubChem (CID 22254281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).