2-fluoro-3-isocyano-4,6-bis(3-phenylphenyl)benzonitrile

C32H19FN2 — CID 140701407

IUPAC2-fluoro-3-isocyano-4,6-bis(3-phenylphenyl)benzonitrile
SMILES[C-]#[N+]c1c(-c2cccc(-c3ccccc3)c2)cc(-c2cccc(-c3ccccc3)c2)c(C#N)c1F
InChIInChI=1S/C32H19FN2/c1-35-32-29(27-17-9-15-25(19-27)23-12-6-3-7-13-23)20-28(30(21-34)31(32)33)26-16-8-14-24(18-26)22-10-4-2-5-11-22/h2-20H
InChIKeyVVLROIAZFLCMEM-UHFFFAOYSA-N
MW450.52 g/mol
LogP8.92
Rot. Bonds4

About 2-fluoro-3-isocyano-4,6-bis(3-phenylphenyl)benzonitrile

2-fluoro-3-isocyano-4,6-bis(3-phenylphenyl)benzonitrile (PubChem CID 140701407) has the molecular formula C32H19FN2 and a molecular weight of 450.52 g/mol. Its IUPAC name is 2-fluoro-3-isocyano-4,6-bis(3-phenylphenyl)benzonitrile.

Molecular Properties

Compound Name2-fluoro-3-isocyano-4,6-bis(3-phenylphenyl)benzonitrile
PubChem CID140701407
Molecular FormulaC32H19FN2
Molecular Weight450.52 g/mol
Exact Mass450.15
IUPAC Name2-fluoro-3-isocyano-4,6-bis(3-phenylphenyl)benzonitrile
SMILES[C-]#[N+]c1c(-c2cccc(-c3ccccc3)c2)cc(-c2cccc(-c3ccccc3)c2)c(C#N)c1F
InChIInChI=1S/C32H19FN2/c1-35-32-29(27-17-9-15-25(19-27)23-12-6-3-7-13-23)20-28(30(21-34)31(32)33)26-16-8-14-24(18-26)22-10-4-2-5-11-22/h2-20H
InChIKeyVVLROIAZFLCMEM-UHFFFAOYSA-N
XLogP8.92
TPSA28.15 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.52
LogP ≤ 58.92
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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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-isocyano-4,6-bis(3-phenylphenyl)benzonitrile?
The IUPAC name of 2-fluoro-3-isocyano-4,6-bis(3-phenylphenyl)benzonitrile (CID 140701407) is 2-fluoro-3-isocyano-4,6-bis(3-phenylphenyl)benzonitrile.
What is the SMILES notation for 2-fluoro-3-isocyano-4,6-bis(3-phenylphenyl)benzonitrile?
The canonical SMILES for 2-fluoro-3-isocyano-4,6-bis(3-phenylphenyl)benzonitrile is [C-]#[N+]c1c(-c2cccc(-c3ccccc3)c2)cc(-c2cccc(-c3ccccc3)c2)c(C#N)c1F.
What is the InChIKey of 2-fluoro-3-isocyano-4,6-bis(3-phenylphenyl)benzonitrile?
The InChIKey is VVLROIAZFLCMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H19FN2/c1-35-32-29(27-17-9-15-25(19-27)23-12-6-3-7-13-23)20-28(30(21-34)31(32)33)26-16-8-14-24(18-26)22-10-4-2-5-11-22/h2-20H.
What are the key properties of 2-fluoro-3-isocyano-4,6-bis(3-phenylphenyl)benzonitrile?
2-fluoro-3-isocyano-4,6-bis(3-phenylphenyl)benzonitrile has a molecular weight of 450.52 g/mol, XLogP of 8.92, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-isocyano-4,6-bis(3-phenylphenyl)benzonitrile is sourced from PubChem (CID 140701407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).