2-fluoro-3-isocyano-5-phenanthren-9-ylbenzonitrile

C22H11FN2 — CID 140701413

IUPAC2-fluoro-3-isocyano-5-phenanthren-9-ylbenzonitrile
SMILES[C-]#[N+]c1cc(-c2cc3ccccc3c3ccccc23)cc(C#N)c1F
InChIInChI=1S/C22H11FN2/c1-25-21-12-15(10-16(13-24)22(21)23)20-11-14-6-2-3-7-17(14)18-8-4-5-9-19(18)20/h2-12H
InChIKeyKPWYIJYPIHZSIN-UHFFFAOYSA-N
MW322.34 g/mol
LogP6.22
Rot. Bonds1

About 2-fluoro-3-isocyano-5-phenanthren-9-ylbenzonitrile

2-fluoro-3-isocyano-5-phenanthren-9-ylbenzonitrile (PubChem CID 140701413) has the molecular formula C22H11FN2 and a molecular weight of 322.34 g/mol. Its IUPAC name is 2-fluoro-3-isocyano-5-phenanthren-9-ylbenzonitrile.

Molecular Properties

Compound Name2-fluoro-3-isocyano-5-phenanthren-9-ylbenzonitrile
PubChem CID140701413
Molecular FormulaC22H11FN2
Molecular Weight322.34 g/mol
Exact Mass322.09
IUPAC Name2-fluoro-3-isocyano-5-phenanthren-9-ylbenzonitrile
SMILES[C-]#[N+]c1cc(-c2cc3ccccc3c3ccccc23)cc(C#N)c1F
InChIInChI=1S/C22H11FN2/c1-25-21-12-15(10-16(13-24)22(21)23)20-11-14-6-2-3-7-17(14)18-8-4-5-9-19(18)20/h2-12H
InChIKeyKPWYIJYPIHZSIN-UHFFFAOYSA-N
XLogP6.22
TPSA28.15 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.34
LogP ≤ 56.22
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_3', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-3-isocyano-5-(10-phenylanthracen-9-yl)benzonitrile
CID 140701465
5-(2,6-diphenylphenyl)-2-fluoro-3-isocyanobenzonitrile
CID 140701586
5-(4-ethenylphenyl)-2-fluoro-3-isocyanobenzonitrile
CID 140701433
9-[3,5-di(phenanthren-9-yl)phenyl]phenanthrene
CID 11801830
4-phenanthren-9-ylbenzonitrile
CID 89027020
5-(3-cyano-4-fluoro-5-isocyanophenoxy)-2-fluoro-3-isocyanobenzonitrile
CID 140701575
2-fluoro-3-isocyano-5-(3-phenyl-N-(3-phenylphenyl)anilino)benzonitrile
CID 140701583
4-[3,6,8-tri(phenanthren-9-yl)pyren-1-yl]benzonitrile
CID 59391266
2-[3-[12-[3-(2-cyanophenyl)phenyl]chrysen-6-yl]phenyl]benzonitrile;3-[3,5-di(chrysen-6-yl)phenyl]benzonitrile;2-[4-[12-[4-(2-isocyanophenyl)phenyl]chrysen-6-yl]phenyl]benzonitrile;3-[3-[12-[3-(3-isocyanophenyl)phenyl]chrysen-6-yl]phenyl]benzonitrile;3-[3-[12-[3-(4-isocyanophenyl)phenyl]chrysen-6-yl]phenyl]benzonitrile;3-[4-[12-[4-(3-isocyanophenyl)phenyl]chrysen-6-yl]phenyl]benzonitrile;4-[4-[12-[4-(4-isocyanophenyl)phenyl]chrysen-6-yl]phenyl]benzonitrile
CID 159263479
5-[1,1-bis(3-cyano-4-fluoro-5-isocyanophenyl)ethyl]-2-fluorobenzene-1,3-dicarbonitrile
CID 140701493
phenanthrene-1,10-dicarbonitrile
CID 170458510
2,4-bis(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-5-isocyanobenzonitrile
CID 153462249

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-isocyano-5-phenanthren-9-ylbenzonitrile?
The IUPAC name of 2-fluoro-3-isocyano-5-phenanthren-9-ylbenzonitrile (CID 140701413) is 2-fluoro-3-isocyano-5-phenanthren-9-ylbenzonitrile.
What is the SMILES notation for 2-fluoro-3-isocyano-5-phenanthren-9-ylbenzonitrile?
The canonical SMILES for 2-fluoro-3-isocyano-5-phenanthren-9-ylbenzonitrile is [C-]#[N+]c1cc(-c2cc3ccccc3c3ccccc23)cc(C#N)c1F.
What is the InChIKey of 2-fluoro-3-isocyano-5-phenanthren-9-ylbenzonitrile?
The InChIKey is KPWYIJYPIHZSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11FN2/c1-25-21-12-15(10-16(13-24)22(21)23)20-11-14-6-2-3-7-17(14)18-8-4-5-9-19(18)20/h2-12H.
What are the key properties of 2-fluoro-3-isocyano-5-phenanthren-9-ylbenzonitrile?
2-fluoro-3-isocyano-5-phenanthren-9-ylbenzonitrile has a molecular weight of 322.34 g/mol, XLogP of 6.22, 1 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-phenanthren-9-ylbenzonitrile is sourced from PubChem (CID 140701413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).