3-[4-(4-cyanonaphthalen-2-yl)butyl]naphthalene-1-carbonitrile

C26H20N2 — CID 597258

IUPAC3-[4-(4-cyanonaphthalen-2-yl)butyl]naphthalene-1-carbonitrile
SMILESN#Cc1cc(CCCCc2cc(C#N)c3ccccc3c2)cc2ccccc12
InChIInChI=1S/C26H20N2/c27-17-23-15-19(13-21-9-3-5-11-25(21)23)7-1-2-8-20-14-22-10-4-6-12-26(22)24(16-20)18-28/h3-6,9-16H,1-2,7-8H2
InChIKeyVBEQYCCZNDGEBQ-UHFFFAOYSA-N
MW360.46 g/mol
LogP6.30
Rot. Bonds5

About 3-[4-(4-cyanonaphthalen-2-yl)butyl]naphthalene-1-carbonitrile

3-[4-(4-cyanonaphthalen-2-yl)butyl]naphthalene-1-carbonitrile (PubChem CID 597258) has the molecular formula C26H20N2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 3-[4-(4-cyanonaphthalen-2-yl)butyl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name3-[4-(4-cyanonaphthalen-2-yl)butyl]naphthalene-1-carbonitrile
PubChem CID597258
Molecular FormulaC26H20N2
Molecular Weight360.46 g/mol
Exact Mass360.16
IUPAC Name3-[4-(4-cyanonaphthalen-2-yl)butyl]naphthalene-1-carbonitrile
SMILESN#Cc1cc(CCCCc2cc(C#N)c3ccccc3c2)cc2ccccc12
InChIInChI=1S/C26H20N2/c27-17-23-15-19(13-21-9-3-5-11-25(21)23)7-1-2-8-20-14-22-10-4-6-12-26(22)24(16-20)18-28/h3-6,9-16H,1-2,7-8H2
InChIKeyVBEQYCCZNDGEBQ-UHFFFAOYSA-N
XLogP6.30
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.46
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[4-(4-cyanonaphthalen-2-yl)butyl]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 3-[4-(4-cyanonaphthalen-2-yl)butyl]naphthalene-1-carbonitrile?
The IUPAC name of 3-[4-(4-cyanonaphthalen-2-yl)butyl]naphthalene-1-carbonitrile (CID 597258) is 3-[4-(4-cyanonaphthalen-2-yl)butyl]naphthalene-1-carbonitrile.
What is the SMILES notation for 3-[4-(4-cyanonaphthalen-2-yl)butyl]naphthalene-1-carbonitrile?
The canonical SMILES for 3-[4-(4-cyanonaphthalen-2-yl)butyl]naphthalene-1-carbonitrile is N#Cc1cc(CCCCc2cc(C#N)c3ccccc3c2)cc2ccccc12.
What is the InChIKey of 3-[4-(4-cyanonaphthalen-2-yl)butyl]naphthalene-1-carbonitrile?
The InChIKey is VBEQYCCZNDGEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2/c27-17-23-15-19(13-21-9-3-5-11-25(21)23)7-1-2-8-20-14-22-10-4-6-12-26(22)24(16-20)18-28/h3-6,9-16H,1-2,7-8H2.
What are the key properties of 3-[4-(4-cyanonaphthalen-2-yl)butyl]naphthalene-1-carbonitrile?
3-[4-(4-cyanonaphthalen-2-yl)butyl]naphthalene-1-carbonitrile has a molecular weight of 360.46 g/mol, XLogP of 6.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-cyanonaphthalen-2-yl)butyl]naphthalene-1-carbonitrile is sourced from PubChem (CID 597258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).