2-fluoro-3-isocyano-4,5,6-triphenylbenzonitrile

C26H15FN2 — CID 140701425

IUPAC2-fluoro-3-isocyano-4,5,6-triphenylbenzonitrile
SMILES[C-]#[N+]c1c(F)c(C#N)c(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C26H15FN2/c1-29-26-24(20-15-9-4-10-16-20)23(19-13-7-3-8-14-19)22(21(17-28)25(26)27)18-11-5-2-6-12-18/h2-16H
InChIKeyPQQNDTAHSYZHPF-UHFFFAOYSA-N
MW374.42 g/mol
LogP7.25
Rot. Bonds3

About 2-fluoro-3-isocyano-4,5,6-triphenylbenzonitrile

2-fluoro-3-isocyano-4,5,6-triphenylbenzonitrile (PubChem CID 140701425) has the molecular formula C26H15FN2 and a molecular weight of 374.42 g/mol. Its IUPAC name is 2-fluoro-3-isocyano-4,5,6-triphenylbenzonitrile.

Molecular Properties

Compound Name2-fluoro-3-isocyano-4,5,6-triphenylbenzonitrile
PubChem CID140701425
Molecular FormulaC26H15FN2
Molecular Weight374.42 g/mol
Exact Mass374.12
IUPAC Name2-fluoro-3-isocyano-4,5,6-triphenylbenzonitrile
SMILES[C-]#[N+]c1c(F)c(C#N)c(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C26H15FN2/c1-29-26-24(20-15-9-4-10-16-20)23(19-13-7-3-8-14-19)22(21(17-28)25(26)27)18-11-5-2-6-12-18/h2-16H
InChIKeyPQQNDTAHSYZHPF-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'}

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Related Compounds

2-amino-4-fluoro-5-isocyano-3,6-diphenylbenzonitrile
CID 172519636
2-isocyano-3,6-diphenyl-4,5-bis[4-(N-phenylanilino)phenyl]benzonitrile
CID 140728590
2,5-bis(7-carbazol-9-ylphenanthren-2-yl)-4-isocyano-3,6-diphenylbenzonitrile
CID 154596862
5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-2-fluoro-3-isocyano-4,6-diphenylbenzonitrile
CID 140701599
4,6-bis(3,5-diphenylphenyl)-2,5-difluorobenzene-1,3-dicarbonitrile
CID 139575662
4,5-di(carbazol-9-yl)-2-isocyano-3,6-diphenylbenzonitrile
CID 170652188
4,5-bis(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)-2-isocyano-3,6-diphenylbenzonitrile
CID 164707245
5-isocyano-2,3,4-triphenyl-6-(8-phenylpyrido[4,3-b]indol-5-yl)benzonitrile
CID 140705035
2-fluoro-3-isocyano-5-(10-phenylanthracen-9-yl)benzonitrile
CID 140701465
4-bromo-5-isocyano-2,6-diphenylpyridine-3-carbonitrile
CID 154586869
4-indol-1-yl-5-isocyano-2,6-diphenylbenzene-1,3-dicarbonitrile
CID 155636339
2-amino-4-fluoro-3-phenylnaphthalene-1-carbonitrile
CID 5297673

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-isocyano-4,5,6-triphenylbenzonitrile?
The IUPAC name of 2-fluoro-3-isocyano-4,5,6-triphenylbenzonitrile (CID 140701425) is 2-fluoro-3-isocyano-4,5,6-triphenylbenzonitrile.
What is the SMILES notation for 2-fluoro-3-isocyano-4,5,6-triphenylbenzonitrile?
The canonical SMILES for 2-fluoro-3-isocyano-4,5,6-triphenylbenzonitrile is [C-]#[N+]c1c(F)c(C#N)c(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 2-fluoro-3-isocyano-4,5,6-triphenylbenzonitrile?
The InChIKey is PQQNDTAHSYZHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15FN2/c1-29-26-24(20-15-9-4-10-16-20)23(19-13-7-3-8-14-19)22(21(17-28)25(26)27)18-11-5-2-6-12-18/h2-16H.
What are the key properties of 2-fluoro-3-isocyano-4,5,6-triphenylbenzonitrile?
2-fluoro-3-isocyano-4,5,6-triphenylbenzonitrile 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 2-fluoro-3-isocyano-4,5,6-triphenylbenzonitrile is sourced from PubChem (CID 140701425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).