2-fluoro-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]benzene-1,3-dicarbonitrile

C29H16FN5 — CID 118906657

IUPAC2-fluoro-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]benzene-1,3-dicarbonitrile
SMILESN#Cc1cc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccccc4)c3)n2)cc(C#N)c1F
InChIInChI=1S/C29H16FN5/c30-26-24(17-31)15-23(16-25(26)18-32)29-34-27(20-10-5-2-6-11-20)33-28(35-29)22-13-7-12-21(14-22)19-8-3-1-4-9-19/h1-16H
InChIKeyQNSPVLRBXNBMLX-UHFFFAOYSA-N
MW453.48 g/mol
LogP6.42
Rot. Bonds4

About 2-fluoro-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]benzene-1,3-dicarbonitrile

2-fluoro-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]benzene-1,3-dicarbonitrile (PubChem CID 118906657) has the molecular formula C29H16FN5 and a molecular weight of 453.48 g/mol. Its IUPAC name is 2-fluoro-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-fluoro-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]benzene-1,3-dicarbonitrile
PubChem CID118906657
Molecular FormulaC29H16FN5
Molecular Weight453.48 g/mol
Exact Mass453.14
IUPAC Name2-fluoro-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]benzene-1,3-dicarbonitrile
SMILESN#Cc1cc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccccc4)c3)n2)cc(C#N)c1F
InChIInChI=1S/C29H16FN5/c30-26-24(17-31)15-23(16-25(26)18-32)29-34-27(20-10-5-2-6-11-20)33-28(35-29)22-13-7-12-21(14-22)19-8-3-1-4-9-19/h1-16H
InChIKeyQNSPVLRBXNBMLX-UHFFFAOYSA-N
XLogP6.42
TPSA86.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.48
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]benzene-1,3-dicarbonitrile?
The IUPAC name of 2-fluoro-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]benzene-1,3-dicarbonitrile (CID 118906657) is 2-fluoro-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-fluoro-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 2-fluoro-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]benzene-1,3-dicarbonitrile is N#Cc1cc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccccc4)c3)n2)cc(C#N)c1F.
What is the InChIKey of 2-fluoro-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]benzene-1,3-dicarbonitrile?
The InChIKey is QNSPVLRBXNBMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16FN5/c30-26-24(17-31)15-23(16-25(26)18-32)29-34-27(20-10-5-2-6-11-20)33-28(35-29)22-13-7-12-21(14-22)19-8-3-1-4-9-19/h1-16H.
What are the key properties of 2-fluoro-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]benzene-1,3-dicarbonitrile?
2-fluoro-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]benzene-1,3-dicarbonitrile has a molecular weight of 453.48 g/mol, XLogP of 6.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 118906657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).