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

C34H31N3O — CID 18779679

IUPAC4-[butoxy-(1-tritylimidazol-4-yl)methyl]benzonitrile
SMILESCCCCOC(c1ccc(C#N)cc1)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C34H31N3O/c1-2-3-23-38-33(28-21-19-27(24-35)20-22-28)32-25-37(26-36-32)34(29-13-7-4-8-14-29,30-15-9-5-10-16-30)31-17-11-6-12-18-31/h4-22,25-26,33H,2-3,23H2,1H3
InChIKeyWCHVJTCBDQQSMV-UHFFFAOYSA-N
MW497.64 g/mol
LogP7.50
Rot. Bonds10

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

4-[butoxy-(1-tritylimidazol-4-yl)methyl]benzonitrile (PubChem CID 18779679) has the molecular formula C34H31N3O and a molecular weight of 497.64 g/mol. Its IUPAC name is 4-[butoxy-(1-tritylimidazol-4-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[butoxy-(1-tritylimidazol-4-yl)methyl]benzonitrile
PubChem CID18779679
Molecular FormulaC34H31N3O
Molecular Weight497.64 g/mol
Exact Mass497.25
IUPAC Name4-[butoxy-(1-tritylimidazol-4-yl)methyl]benzonitrile
SMILESCCCCOC(c1ccc(C#N)cc1)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C34H31N3O/c1-2-3-23-38-33(28-21-19-27(24-35)20-22-28)32-25-37(26-36-32)34(29-13-7-4-8-14-29,30-15-9-5-10-16-30)31-17-11-6-12-18-31/h4-22,25-26,33H,2-3,23H2,1H3
InChIKeyWCHVJTCBDQQSMV-UHFFFAOYSA-N
XLogP7.50
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[butoxy-(1-tritylimidazol-4-yl)methyl]benzonitrile?
The IUPAC name of 4-[butoxy-(1-tritylimidazol-4-yl)methyl]benzonitrile (CID 18779679) is 4-[butoxy-(1-tritylimidazol-4-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[butoxy-(1-tritylimidazol-4-yl)methyl]benzonitrile?
The canonical SMILES for 4-[butoxy-(1-tritylimidazol-4-yl)methyl]benzonitrile is CCCCOC(c1ccc(C#N)cc1)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.
What is the InChIKey of 4-[butoxy-(1-tritylimidazol-4-yl)methyl]benzonitrile?
The InChIKey is WCHVJTCBDQQSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N3O/c1-2-3-23-38-33(28-21-19-27(24-35)20-22-28)32-25-37(26-36-32)34(29-13-7-4-8-14-29,30-15-9-5-10-16-30)31-17-11-6-12-18-31/h4-22,25-26,33H,2-3,23H2,1H3.
What are the key properties of 4-[butoxy-(1-tritylimidazol-4-yl)methyl]benzonitrile?
4-[butoxy-(1-tritylimidazol-4-yl)methyl]benzonitrile has a molecular weight of 497.64 g/mol, XLogP of 7.50, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butoxy-(1-tritylimidazol-4-yl)methyl]benzonitrile is sourced from PubChem (CID 18779679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).