2-fluoro-3-isocyano-5-(10-phenylanthracen-9-yl)benzonitrile

C28H15FN2 — CID 140701465

IUPAC2-fluoro-3-isocyano-5-(10-phenylanthracen-9-yl)benzonitrile
SMILES[C-]#[N+]c1cc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)cc(C#N)c1F
InChIInChI=1S/C28H15FN2/c1-31-25-16-19(15-20(17-30)28(25)29)27-23-13-7-5-11-21(23)26(18-9-3-2-4-10-18)22-12-6-8-14-24(22)27/h2-16H
InChIKeyMSIQYLQPGDAQMM-UHFFFAOYSA-N
MW398.44 g/mol
LogP7.89
Rot. Bonds2

About 2-fluoro-3-isocyano-5-(10-phenylanthracen-9-yl)benzonitrile

2-fluoro-3-isocyano-5-(10-phenylanthracen-9-yl)benzonitrile (PubChem CID 140701465) has the molecular formula C28H15FN2 and a molecular weight of 398.44 g/mol. Its IUPAC name is 2-fluoro-3-isocyano-5-(10-phenylanthracen-9-yl)benzonitrile.

Molecular Properties

Compound Name2-fluoro-3-isocyano-5-(10-phenylanthracen-9-yl)benzonitrile
PubChem CID140701465
Molecular FormulaC28H15FN2
Molecular Weight398.44 g/mol
Exact Mass398.12
IUPAC Name2-fluoro-3-isocyano-5-(10-phenylanthracen-9-yl)benzonitrile
SMILES[C-]#[N+]c1cc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)cc(C#N)c1F
InChIInChI=1S/C28H15FN2/c1-31-25-16-19(15-20(17-30)28(25)29)27-23-13-7-5-11-21(23)26(18-9-3-2-4-10-18)22-12-6-8-14-24(22)27/h2-16H
InChIKeyMSIQYLQPGDAQMM-UHFFFAOYSA-N
XLogP7.89
TPSA28.15 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.44
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-(2,6-diphenylphenyl)-2-fluoro-3-isocyanobenzonitrile
CID 140701586
2-fluoro-3-isocyano-5-phenanthren-9-ylbenzonitrile
CID 140701413
5-(4-ethenylphenyl)-2-fluoro-3-isocyanobenzonitrile
CID 140701433
2-fluoro-3-isocyano-5-(3-phenyl-N-(3-phenylphenyl)anilino)benzonitrile
CID 140701583
5-(3-cyano-4-fluoro-5-isocyanophenoxy)-2-fluoro-3-isocyanobenzonitrile
CID 140701575
5-(2,6-diphenylphenyl)-2-fluorobenzene-1,3-dicarbonitrile;ethane
CID 144713854
2-(2-carbazol-9-yl-6-isocyanophenyl)-3-(10-phenylanthracen-9-yl)benzonitrile
CID 167336392
5-carbazol-9-yl-2-isocyano-3-[4-(10-phenylanthracen-9-yl)phenyl]benzonitrile
CID 167336215
3-isocyano-2-[9-(9-phenylcarbazol-2-yl)carbazol-3-yl]benzonitrile
CID 155645685
4-(2,3,4,5,6-pentakis-phenylphenyl)benzene-1,2-dicarbonitrile
CID 86200455
2-(N-[6-(N-(2-isocyano-4-phenylphenyl)anilino)pyren-1-yl]anilino)-5-phenylbenzonitrile
CID 123596367
2-isocyano-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile
CID 123932337

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-isocyano-5-(10-phenylanthracen-9-yl)benzonitrile?
The IUPAC name of 2-fluoro-3-isocyano-5-(10-phenylanthracen-9-yl)benzonitrile (CID 140701465) is 2-fluoro-3-isocyano-5-(10-phenylanthracen-9-yl)benzonitrile.
What is the SMILES notation for 2-fluoro-3-isocyano-5-(10-phenylanthracen-9-yl)benzonitrile?
The canonical SMILES for 2-fluoro-3-isocyano-5-(10-phenylanthracen-9-yl)benzonitrile is [C-]#[N+]c1cc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)cc(C#N)c1F.
What is the InChIKey of 2-fluoro-3-isocyano-5-(10-phenylanthracen-9-yl)benzonitrile?
The InChIKey is MSIQYLQPGDAQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H15FN2/c1-31-25-16-19(15-20(17-30)28(25)29)27-23-13-7-5-11-21(23)26(18-9-3-2-4-10-18)22-12-6-8-14-24(22)27/h2-16H.
What are the key properties of 2-fluoro-3-isocyano-5-(10-phenylanthracen-9-yl)benzonitrile?
2-fluoro-3-isocyano-5-(10-phenylanthracen-9-yl)benzonitrile has a molecular weight of 398.44 g/mol, XLogP of 7.89, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-isocyano-5-(10-phenylanthracen-9-yl)benzonitrile is sourced from PubChem (CID 140701465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).