CID 59711145

C21H12N4+ — CID 59711145

IUPAC—
SMILES[C-]#[N+]c1ccc([N+](c2ccc(C#N)cc2)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C21H12N4/c1-24-18-6-12-21(13-7-18)25(19-8-2-16(14-22)3-9-19)20-10-4-17(15-23)5-11-20/h2-13H/q+1
InChIKeyKEVYZSXVWUUCOD-UHFFFAOYSA-N
MW320.36 g/mol
LogP5.42
Rot. Bonds3

About CID 59711145

CID 59711145 (PubChem CID 59711145) has the molecular formula C21H12N4+ and a molecular weight of 320.36 g/mol.

Molecular Properties

Compound NameCID 59711145
PubChem CID59711145
Molecular FormulaC21H12N4+
Molecular Weight320.36 g/mol
Exact Mass320.11
IUPAC Name—
SMILES[C-]#[N+]c1ccc([N+](c2ccc(C#N)cc2)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C21H12N4/c1-24-18-6-12-21(13-7-18)25(19-8-2-16(14-22)3-9-19)20-10-4-17(15-23)5-11-20/h2-13H/q+1
InChIKeyKEVYZSXVWUUCOD-UHFFFAOYSA-N
XLogP5.42
TPSA57.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.36
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze CID 59711145 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-(4-isocyanophenyl)benzonitrile
CID 22899905
4-[(4-cyanophenyl)-(4-isocyanophenyl)methyl]benzonitrile
CID 59853175
4-[4-(4-cyano-N-[4-(4-isocyanophenyl)phenyl]anilino)phenyl]benzonitrile
CID 169061616
bis(4-cyanophenyl)-(4-isocyanophenyl)-phenylazanium
CID 140889023
4-[2-[7-[2-(4-isocyanophenyl)ethenyl]phenanthren-2-yl]ethenyl]benzonitrile
CID 76638522
2-(4-cyanophenyl)-6-(4-isocyanophenyl)benzonitrile
CID 58954381
[bis(4-cyanophenyl)-(4-isocyanophenyl)methyl] thiohypochlorite
CID 22894511
4-[2,3,5,6-tetrafluoro-4-(4-isocyanophenoxy)phenoxy]benzonitrile
CID 21178522
4-[2-[10-[10-[2-(4-isocyanophenyl)ethenyl]anthracen-9-yl]anthracen-9-yl]ethenyl]benzonitrile
CID 59117628
4-[12-(4-isocyanophenyl)chrysen-6-yl]benzonitrile
CID 89027091
4-[4-(4-isocyanophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 140889097
10-isocyanotriphenylene-2,6-dicarbonitrile
CID 59565898

Frequently Asked Questions

What is the IUPAC name of CID 59711145?
The IUPAC name of CID 59711145 (CID 59711145) is not available.
What is the SMILES notation for CID 59711145?
The canonical SMILES for CID 59711145 is [C-]#[N+]c1ccc([N+](c2ccc(C#N)cc2)c2ccc(C#N)cc2)cc1.
What is the InChIKey of CID 59711145?
The InChIKey is KEVYZSXVWUUCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12N4/c1-24-18-6-12-21(13-7-18)25(19-8-2-16(14-22)3-9-19)20-10-4-17(15-23)5-11-20/h2-13H/q+1.
What are the key properties of CID 59711145?
CID 59711145 has a molecular weight of 320.36 g/mol, XLogP of 5.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59711145 is sourced from PubChem (CID 59711145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).