4-(4-tert-butyl-3-cyanophenyl)naphthalene-1-carbonitrile

C22H18N2 — CID 164818724

IUPAC4-(4-tert-butyl-3-cyanophenyl)naphthalene-1-carbonitrile
SMILESCC(C)(C)c1ccc(-c2ccc(C#N)c3ccccc23)cc1C#N
InChIInChI=1S/C22H18N2/c1-22(2,3)21-11-9-15(12-17(21)14-24)19-10-8-16(13-23)18-6-4-5-7-20(18)19/h4-12H,1-3H3
InChIKeyUJJPASVTMVAQDX-UHFFFAOYSA-N
MW310.40 g/mol
LogP5.55
Rot. Bonds1

About 4-(4-tert-butyl-3-cyanophenyl)naphthalene-1-carbonitrile

4-(4-tert-butyl-3-cyanophenyl)naphthalene-1-carbonitrile (PubChem CID 164818724) has the molecular formula C22H18N2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 4-(4-tert-butyl-3-cyanophenyl)naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-(4-tert-butyl-3-cyanophenyl)naphthalene-1-carbonitrile
PubChem CID164818724
Molecular FormulaC22H18N2
Molecular Weight310.40 g/mol
Exact Mass310.15
IUPAC Name4-(4-tert-butyl-3-cyanophenyl)naphthalene-1-carbonitrile
SMILESCC(C)(C)c1ccc(-c2ccc(C#N)c3ccccc23)cc1C#N
InChIInChI=1S/C22H18N2/c1-22(2,3)21-11-9-15(12-17(21)14-24)19-10-8-16(13-23)18-6-4-5-7-20(18)19/h4-12H,1-3H3
InChIKeyUJJPASVTMVAQDX-UHFFFAOYSA-N
XLogP5.55
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.40
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-(4-tert-butyl-3-cyanophenyl)naphthalene-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butyl-3-cyanophenyl)naphthalene-1-carbonitrile?
The IUPAC name of 4-(4-tert-butyl-3-cyanophenyl)naphthalene-1-carbonitrile (CID 164818724) is 4-(4-tert-butyl-3-cyanophenyl)naphthalene-1-carbonitrile.
What is the SMILES notation for 4-(4-tert-butyl-3-cyanophenyl)naphthalene-1-carbonitrile?
The canonical SMILES for 4-(4-tert-butyl-3-cyanophenyl)naphthalene-1-carbonitrile is CC(C)(C)c1ccc(-c2ccc(C#N)c3ccccc23)cc1C#N.
What is the InChIKey of 4-(4-tert-butyl-3-cyanophenyl)naphthalene-1-carbonitrile?
The InChIKey is UJJPASVTMVAQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2/c1-22(2,3)21-11-9-15(12-17(21)14-24)19-10-8-16(13-23)18-6-4-5-7-20(18)19/h4-12H,1-3H3.
What are the key properties of 4-(4-tert-butyl-3-cyanophenyl)naphthalene-1-carbonitrile?
4-(4-tert-butyl-3-cyanophenyl)naphthalene-1-carbonitrile has a molecular weight of 310.40 g/mol, XLogP of 5.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butyl-3-cyanophenyl)naphthalene-1-carbonitrile is sourced from PubChem (CID 164818724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).