3-[1-(1H-imidazol-5-yl)-2,2,2-triphenylethyl]benzonitrile

C30H23N3 — CID 22450050

IUPAC3-[1-(1H-imidazol-5-yl)-2,2,2-triphenylethyl]benzonitrile
SMILESN#Cc1cccc(C(c2cnc[nH]2)C(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C30H23N3/c31-20-23-11-10-12-24(19-23)29(28-21-32-22-33-28)30(25-13-4-1-5-14-25,26-15-6-2-7-16-26)27-17-8-3-9-18-27/h1-19,21-22,29H,(H,32,33)
InChIKeyYXWVGQFIGSPPAV-UHFFFAOYSA-N
MW425.54 g/mol
LogP6.45
Rot. Bonds6

About 3-[1-(1H-imidazol-5-yl)-2,2,2-triphenylethyl]benzonitrile

3-[1-(1H-imidazol-5-yl)-2,2,2-triphenylethyl]benzonitrile (PubChem CID 22450050) has the molecular formula C30H23N3 and a molecular weight of 425.54 g/mol. Its IUPAC name is 3-[1-(1H-imidazol-5-yl)-2,2,2-triphenylethyl]benzonitrile.

Molecular Properties

Compound Name3-[1-(1H-imidazol-5-yl)-2,2,2-triphenylethyl]benzonitrile
PubChem CID22450050
Molecular FormulaC30H23N3
Molecular Weight425.54 g/mol
Exact Mass425.19
IUPAC Name3-[1-(1H-imidazol-5-yl)-2,2,2-triphenylethyl]benzonitrile
SMILESN#Cc1cccc(C(c2cnc[nH]2)C(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C30H23N3/c31-20-23-11-10-12-24(19-23)29(28-21-32-22-33-28)30(25-13-4-1-5-14-25,26-15-6-2-7-16-26)27-17-8-3-9-18-27/h1-19,21-22,29H,(H,32,33)
InChIKeyYXWVGQFIGSPPAV-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 3-[1-(1H-imidazol-5-yl)-2,2,2-triphenylethyl]benzonitrile?
The IUPAC name of 3-[1-(1H-imidazol-5-yl)-2,2,2-triphenylethyl]benzonitrile (CID 22450050) is 3-[1-(1H-imidazol-5-yl)-2,2,2-triphenylethyl]benzonitrile.
What is the SMILES notation for 3-[1-(1H-imidazol-5-yl)-2,2,2-triphenylethyl]benzonitrile?
The canonical SMILES for 3-[1-(1H-imidazol-5-yl)-2,2,2-triphenylethyl]benzonitrile is N#Cc1cccc(C(c2cnc[nH]2)C(c2ccccc2)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 3-[1-(1H-imidazol-5-yl)-2,2,2-triphenylethyl]benzonitrile?
The InChIKey is YXWVGQFIGSPPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N3/c31-20-23-11-10-12-24(19-23)29(28-21-32-22-33-28)30(25-13-4-1-5-14-25,26-15-6-2-7-16-26)27-17-8-3-9-18-27/h1-19,21-22,29H,(H,32,33).
What are the key properties of 3-[1-(1H-imidazol-5-yl)-2,2,2-triphenylethyl]benzonitrile?
3-[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 3-[1-(1H-imidazol-5-yl)-2,2,2-triphenylethyl]benzonitrile is sourced from PubChem (CID 22450050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).