4-[methoxy-(1-tritylimidazol-4-yl)methyl]benzonitrile

C31H25N3O — CID 18779766

IUPAC4-[methoxy-(1-tritylimidazol-4-yl)methyl]benzonitrile
SMILESCOC(c1ccc(C#N)cc1)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C31H25N3O/c1-35-30(25-19-17-24(21-32)18-20-25)29-22-34(23-33-29)31(26-11-5-2-6-12-26,27-13-7-3-8-14-27)28-15-9-4-10-16-28/h2-20,22-23,30H,1H3
InChIKeyISHSTNAWRUUUHP-UHFFFAOYSA-N
MW455.56 g/mol
LogP6.33
Rot. Bonds7

About 4-[methoxy-(1-tritylimidazol-4-yl)methyl]benzonitrile

4-[methoxy-(1-tritylimidazol-4-yl)methyl]benzonitrile (PubChem CID 18779766) has the molecular formula C31H25N3O and a molecular weight of 455.56 g/mol. Its IUPAC name is 4-[methoxy-(1-tritylimidazol-4-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[methoxy-(1-tritylimidazol-4-yl)methyl]benzonitrile
PubChem CID18779766
Molecular FormulaC31H25N3O
Molecular Weight455.56 g/mol
Exact Mass455.20
IUPAC Name4-[methoxy-(1-tritylimidazol-4-yl)methyl]benzonitrile
SMILESCOC(c1ccc(C#N)cc1)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C31H25N3O/c1-35-30(25-19-17-24(21-32)18-20-25)29-22-34(23-33-29)31(26-11-5-2-6-12-26,27-13-7-3-8-14-27)28-15-9-4-10-16-28/h2-20,22-23,30H,1H3
InChIKeyISHSTNAWRUUUHP-UHFFFAOYSA-N
XLogP6.33
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[methoxy-(1-tritylimidazol-4-yl)methyl]benzonitrile?
The IUPAC name of 4-[methoxy-(1-tritylimidazol-4-yl)methyl]benzonitrile (CID 18779766) is 4-[methoxy-(1-tritylimidazol-4-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[methoxy-(1-tritylimidazol-4-yl)methyl]benzonitrile?
The canonical SMILES for 4-[methoxy-(1-tritylimidazol-4-yl)methyl]benzonitrile is COC(c1ccc(C#N)cc1)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.
What is the InChIKey of 4-[methoxy-(1-tritylimidazol-4-yl)methyl]benzonitrile?
The InChIKey is ISHSTNAWRUUUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N3O/c1-35-30(25-19-17-24(21-32)18-20-25)29-22-34(23-33-29)31(26-11-5-2-6-12-26,27-13-7-3-8-14-27)28-15-9-4-10-16-28/h2-20,22-23,30H,1H3.
What are the key properties of 4-[methoxy-(1-tritylimidazol-4-yl)methyl]benzonitrile?
4-[methoxy-(1-tritylimidazol-4-yl)methyl]benzonitrile has a molecular weight of 455.56 g/mol, XLogP of 6.33, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methoxy-(1-tritylimidazol-4-yl)methyl]benzonitrile is sourced from PubChem (CID 18779766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).