2-[6-[3-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)phenyl]naphthalen-2-yl]-4,6-diphenyl-1,3,5-triazine

C41H20F7N3 — CID 174244254

About 2-[6-[3-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)phenyl]naphthalen-2-yl]-4,6-diphenyl-1,3,5-triazine

2-[6-[3-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)phenyl]naphthalen-2-yl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 174244254) has the molecular formula C41H20F7N3 and a molecular weight of 687.62 g/mol. Its IUPAC name is 2-[6-[3-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)phenyl]naphthalen-2-yl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[6-[3-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)phenyl]naphthalen-2-yl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 174244254
• Molecular Formula: C41H20F7N3
• Molecular Weight: 687.62 g/mol
• Exact Mass: 687.15
• IUPAC Name: 2-[6-[3-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)phenyl]naphthalen-2-yl]-4,6-diphenyl-1,3,5-triazine
• SMILES: Fc1c(F)c(F)c2c(-c3cccc(-c4ccc5cc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)ccc5c4)c3)c(F)c(F)c(F)c2c1F
• InChI: InChI=1S/C41H20F7N3/c42-32-29(30-31(34(44)36(32)46)35(45)38(48)37(47)33(30)43)27-13-7-12-23(19-27)24-14-15-26-20-28(17-16-25(26)18-24)41-50-39(21-8-3-1-4-9-21)49-40(51-41)22-10-5-2-6-11-22/h1-20H
• InChIKey: RAKTXNLSUSAMCA-UHFFFAOYSA-N
• XLogP: 11.49
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.62
LogP ≤ 5	11.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)phenyl]naphthalen-2-yl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[6-[3-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)phenyl]naphthalen-2-yl]-4,6-diphenyl-1,3,5-triazine (CID 174244254) is 2-[6-[3-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)phenyl]naphthalen-2-yl]-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-[6-[3-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)phenyl]naphthalen-2-yl]-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-[6-[3-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)phenyl]naphthalen-2-yl]-4,6-diphenyl-1,3,5-triazine is Fc1c(F)c(F)c2c(-c3cccc(-c4ccc5cc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)ccc5c4)c3)c(F)c(F)c(F)c2c1F.

What is the InChIKey of 2-[6-[3-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)phenyl]naphthalen-2-yl]-4,6-diphenyl-1,3,5-triazine?

The InChIKey is RAKTXNLSUSAMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H20F7N3/c42-32-29(30-31(34(44)36(32)46)35(45)38(48)37(47)33(30)43)27-13-7-12-23(19-27)24-14-15-26-20-28(17-16-25(26)18-24)41-50-39(21-8-3-1-4-9-21)49-40(51-41)22-10-5-2-6-11-22/h1-20H.

What are the key properties of 2-[6-[3-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)phenyl]naphthalen-2-yl]-4,6-diphenyl-1,3,5-triazine?

2-[6-[3-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)phenyl]naphthalen-2-yl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 687.62 g/mol, XLogP of 11.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[3-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)phenyl]naphthalen-2-yl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 174244254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).