5-(2,6-diphenylphenyl)-2-fluoro-3-isocyanobenzonitrile

C26H15FN2 — CID 140701586

IUPAC5-(2,6-diphenylphenyl)-2-fluoro-3-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(-c2c(-c3ccccc3)cccc2-c2ccccc2)cc(C#N)c1F
InChIInChI=1S/C26H15FN2/c1-29-24-16-20(15-21(17-28)26(24)27)25-22(18-9-4-2-5-10-18)13-8-14-23(25)19-11-6-3-7-12-19/h2-16H
InChIKeyFSMCFYIRCBHADD-UHFFFAOYSA-N
MW374.42 g/mol
LogP7.25
Rot. Bonds3

About 5-(2,6-diphenylphenyl)-2-fluoro-3-isocyanobenzonitrile

5-(2,6-diphenylphenyl)-2-fluoro-3-isocyanobenzonitrile (PubChem CID 140701586) has the molecular formula C26H15FN2 and a molecular weight of 374.42 g/mol. Its IUPAC name is 5-(2,6-diphenylphenyl)-2-fluoro-3-isocyanobenzonitrile.

Molecular Properties

Compound Name5-(2,6-diphenylphenyl)-2-fluoro-3-isocyanobenzonitrile
PubChem CID140701586
Molecular FormulaC26H15FN2
Molecular Weight374.42 g/mol
Exact Mass374.12
IUPAC Name5-(2,6-diphenylphenyl)-2-fluoro-3-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(-c2c(-c3ccccc3)cccc2-c2ccccc2)cc(C#N)c1F
InChIInChI=1S/C26H15FN2/c1-29-24-16-20(15-21(17-28)26(24)27)25-22(18-9-4-2-5-10-18)13-8-14-23(25)19-11-6-3-7-12-19/h2-16H
InChIKeyFSMCFYIRCBHADD-UHFFFAOYSA-N
XLogP7.25
TPSA28.15 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.42
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-(2,6-diphenylphenyl)-2-fluoro-3-isocyanobenzonitrile 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

2-fluoro-3-isocyano-5-(10-phenylanthracen-9-yl)benzonitrile
CID 140701465
5-(2,6-diphenylphenyl)-2-fluorobenzene-1,3-dicarbonitrile;ethane
CID 144713854
2-fluoro-3-isocyano-5-phenanthren-9-ylbenzonitrile
CID 140701413
2-fluoro-3-isocyano-5-(3-phenyl-N-(3-phenylphenyl)anilino)benzonitrile
CID 140701583
5-(4-ethenylphenyl)-2-fluoro-3-isocyanobenzonitrile
CID 140701433
2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenylphenyl)-3-isocyanobenzonitrile
CID 140705031
2-[5-(2-cyano-6-isocyanophenyl)-6,9-diphenylcarbazol-2-yl]benzene-1,3-dicarbonitrile
CID 155645713
5-(3-cyano-4-fluoro-5-isocyanophenoxy)-2-fluoro-3-isocyanobenzonitrile
CID 140701575
4-[bis(4-cyano-3-phenylphenyl)-(4-isocyano-3-phenylphenyl)methyl]-2-phenylbenzonitrile
CID 58954366
5-[(2E,3E)-2,3-di(ethylidene)-4-naphthalen-1-ylnaphthalen-1-yl]-2-fluorobenzene-1,3-dicarbonitrile
CID 144713874
2-(7,9-diphenylcarbazol-3-yl)-3-isocyanobenzonitrile
CID 155645732
2-isocyano-4-(5-phenyl-2-pyridinyl)benzonitrile
CID 168821775

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-diphenylphenyl)-2-fluoro-3-isocyanobenzonitrile?
The IUPAC name of 5-(2,6-diphenylphenyl)-2-fluoro-3-isocyanobenzonitrile (CID 140701586) is 5-(2,6-diphenylphenyl)-2-fluoro-3-isocyanobenzonitrile.
What is the SMILES notation for 5-(2,6-diphenylphenyl)-2-fluoro-3-isocyanobenzonitrile?
The canonical SMILES for 5-(2,6-diphenylphenyl)-2-fluoro-3-isocyanobenzonitrile is [C-]#[N+]c1cc(-c2c(-c3ccccc3)cccc2-c2ccccc2)cc(C#N)c1F.
What is the InChIKey of 5-(2,6-diphenylphenyl)-2-fluoro-3-isocyanobenzonitrile?
The InChIKey is FSMCFYIRCBHADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15FN2/c1-29-24-16-20(15-21(17-28)26(24)27)25-22(18-9-4-2-5-10-18)13-8-14-23(25)19-11-6-3-7-12-19/h2-16H.
What are the key properties of 5-(2,6-diphenylphenyl)-2-fluoro-3-isocyanobenzonitrile?
5-(2,6-diphenylphenyl)-2-fluoro-3-isocyanobenzonitrile has a molecular weight of 374.42 g/mol, XLogP of 7.25, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-diphenylphenyl)-2-fluoro-3-isocyanobenzonitrile is sourced from PubChem (CID 140701586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).