4-anthracen-1-ylbenzonitrile

C21H13N — CID 151714314

IUPAC4-anthracen-1-ylbenzonitrile
SMILESN#Cc1ccc(-c2cccc3cc4ccccc4cc23)cc1
InChIInChI=1S/C21H13N/c22-14-15-8-10-16(11-9-15)20-7-3-6-19-12-17-4-1-2-5-18(17)13-21(19)20/h1-13H
InChIKeyRHFJJGWTBAFPNJ-UHFFFAOYSA-N
MW279.34 g/mol
LogP5.53
Rot. Bonds1

About 4-anthracen-1-ylbenzonitrile

4-anthracen-1-ylbenzonitrile (PubChem CID 151714314) has the molecular formula C21H13N and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-anthracen-1-ylbenzonitrile.

Molecular Properties

Compound Name4-anthracen-1-ylbenzonitrile
PubChem CID151714314
Molecular FormulaC21H13N
Molecular Weight279.34 g/mol
Exact Mass279.10
IUPAC Name4-anthracen-1-ylbenzonitrile
SMILESN#Cc1ccc(-c2cccc3cc4ccccc4cc23)cc1
InChIInChI=1S/C21H13N/c22-14-15-8-10-16(11-9-15)20-7-3-6-19-12-17-4-1-2-5-18(17)13-21(19)20/h1-13H
InChIKeyRHFJJGWTBAFPNJ-UHFFFAOYSA-N
XLogP5.53
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.34
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 4-anthracen-1-ylbenzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

4-phenanthren-9-ylbenzonitrile
CID 89027020
hydron;1-phenylanthracene
CID 174351162
1-(4-bromophenyl)anthracene
CID 141156344
4-anthracen-1-ylaniline
CID 18974595
4-(4-benzo[a]anthracen-4-ylphenyl)benzo[a]anthracene
CID 59412541
1-(2-phenylphenyl)anthracene
CID 21435778
5-[4-(3,5-dicyanophenyl)anthracen-1-yl]benzene-1,3-dicarbonitrile
CID 177469276
4-[7-(3-quinazolin-2-ylnaphthalen-2-yl)naphthalen-1-yl]benzonitrile
CID 142487964
4-[6-[5-(2,6-dipyridin-2-yl-4-pyridinyl)naphthalen-2-yl]naphthalen-1-yl]benzonitrile
CID 146654056
4-[4-[5-[4-(2,6-diphenyl-4-pyridinyl)phenyl]naphthalen-1-yl]naphthalen-1-yl]benzonitrile
CID 146653688
4-[2,3-bis(4-cyanophenyl)phenyl]benzonitrile
CID 66870651
4-[3,6,8-tri(phenanthren-9-yl)pyren-1-yl]benzonitrile
CID 59391266

Frequently Asked Questions

What is the IUPAC name of 4-anthracen-1-ylbenzonitrile?
The IUPAC name of 4-anthracen-1-ylbenzonitrile (CID 151714314) is 4-anthracen-1-ylbenzonitrile.
What is the SMILES notation for 4-anthracen-1-ylbenzonitrile?
The canonical SMILES for 4-anthracen-1-ylbenzonitrile is N#Cc1ccc(-c2cccc3cc4ccccc4cc23)cc1.
What is the InChIKey of 4-anthracen-1-ylbenzonitrile?
The InChIKey is RHFJJGWTBAFPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N/c22-14-15-8-10-16(11-9-15)20-7-3-6-19-12-17-4-1-2-5-18(17)13-21(19)20/h1-13H.
What are the key properties of 4-anthracen-1-ylbenzonitrile?
4-anthracen-1-ylbenzonitrile has a molecular weight of 279.34 g/mol, XLogP of 5.53, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anthracen-1-ylbenzonitrile is sourced from PubChem (CID 151714314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).