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

C29H18FN5 — CID 144713890

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

2-fluoro-5-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzene-1,3-dicarbonitrile (PubChem CID 144713890) has the molecular formula C29H18FN5 and a molecular weight of 455.50 g/mol. Its IUPAC name is 2-fluoro-5-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 2-fluoro-5-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzene-1,3-dicarbonitrile
• PubChem CID: 144713890
• Molecular Formula: C29H18FN5
• Molecular Weight: 455.50 g/mol
• Exact Mass: 455.15
• IUPAC Name: 2-fluoro-5-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzene-1,3-dicarbonitrile
• SMILES: C=C/C=C(\C=C)c1nc(-c2ccccc2)nc(-c2ccc(-c3cc(C#N)c(F)c(C#N)c3)cc2)n1
• InChI: InChI=1S/C29H18FN5/c1-3-8-19(4-2)27-33-28(21-9-6-5-7-10-21)35-29(34-27)22-13-11-20(12-14-22)23-15-24(17-31)26(30)25(16-23)18-32/h3-16H,1-2H2/b19-8+
• InChIKey: HLTOVJQDFZYXOT-UFWORHAWSA-N
• XLogP: 6.51
• TPSA: 86.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.50
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzene-1,3-dicarbonitrile?

The IUPAC name of 2-fluoro-5-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzene-1,3-dicarbonitrile (CID 144713890) is 2-fluoro-5-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzene-1,3-dicarbonitrile.

What is the SMILES notation for 2-fluoro-5-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzene-1,3-dicarbonitrile?

The canonical SMILES for 2-fluoro-5-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzene-1,3-dicarbonitrile is C=C/C=C(\C=C)c1nc(-c2ccccc2)nc(-c2ccc(-c3cc(C#N)c(F)c(C#N)c3)cc2)n1.

What is the InChIKey of 2-fluoro-5-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzene-1,3-dicarbonitrile?

The InChIKey is HLTOVJQDFZYXOT-UFWORHAWSA-N. The full InChI is InChI=1S/C29H18FN5/c1-3-8-19(4-2)27-33-28(21-9-6-5-7-10-21)35-29(34-27)22-13-11-20(12-14-22)23-15-24(17-31)26(30)25(16-23)18-32/h3-16H,1-2H2/b19-8+.

What are the key properties of 2-fluoro-5-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzene-1,3-dicarbonitrile?

2-fluoro-5-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzene-1,3-dicarbonitrile has a molecular weight of 455.50 g/mol, XLogP of 6.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-5-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 144713890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).