2-(3-fluoronaphthalen-1-yl)-6-(7-phenyldibenzofuran-1-yl)-4-(7-pyridin-3-yldibenzothiophen-2-yl)-1,4-dihydro-1,3,5-triazine

C48H29FN4OS — CID 138519292

About 2-(3-fluoronaphthalen-1-yl)-6-(7-phenyldibenzofuran-1-yl)-4-(7-pyridin-3-yldibenzothiophen-2-yl)-1,4-dihydro-1,3,5-triazine

2-(3-fluoronaphthalen-1-yl)-6-(7-phenyldibenzofuran-1-yl)-4-(7-pyridin-3-yldibenzothiophen-2-yl)-1,4-dihydro-1,3,5-triazine (PubChem CID 138519292) has the molecular formula C48H29FN4OS and a molecular weight of 728.85 g/mol. Its IUPAC name is 2-(3-fluoronaphthalen-1-yl)-6-(7-phenyldibenzofuran-1-yl)-4-(7-pyridin-3-yldibenzothiophen-2-yl)-1,4-dihydro-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(3-fluoronaphthalen-1-yl)-6-(7-phenyldibenzofuran-1-yl)-4-(7-pyridin-3-yldibenzothiophen-2-yl)-1,4-dihydro-1,3,5-triazine
• PubChem CID: 138519292
• Molecular Formula: C48H29FN4OS
• Molecular Weight: 728.85 g/mol
• Exact Mass: 728.20
• IUPAC Name: 2-(3-fluoronaphthalen-1-yl)-6-(7-phenyldibenzofuran-1-yl)-4-(7-pyridin-3-yldibenzothiophen-2-yl)-1,4-dihydro-1,3,5-triazine
• SMILES: Fc1cc(C2=NC(c3ccc4sc5cc(-c6cccnc6)ccc5c4c3)N=C(c3cccc4oc5cc(-c6ccccc6)ccc5c34)N2)c2ccccc2c1
• InChI: InChI=1S/C48H29FN4OS/c49-34-22-31-10-4-5-12-35(31)40(26-34)48-52-46(32-17-20-43-39(23-32)36-18-15-30(25-44(36)55-43)33-11-7-21-50-27-33)51-47(53-48)38-13-6-14-41-45(38)37-19-16-29(24-42(37)54-41)28-8-2-1-3-9-28/h1-27,46H,(H,51,52,53)
• InChIKey: RDBQMKKIMGFDGW-UHFFFAOYSA-N
• XLogP: 12.47
• TPSA: 62.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.85
LogP ≤ 5	12.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoronaphthalen-1-yl)-6-(7-phenyldibenzofuran-1-yl)-4-(7-pyridin-3-yldibenzothiophen-2-yl)-1,4-dihydro-1,3,5-triazine?

The IUPAC name of 2-(3-fluoronaphthalen-1-yl)-6-(7-phenyldibenzofuran-1-yl)-4-(7-pyridin-3-yldibenzothiophen-2-yl)-1,4-dihydro-1,3,5-triazine (CID 138519292) is 2-(3-fluoronaphthalen-1-yl)-6-(7-phenyldibenzofuran-1-yl)-4-(7-pyridin-3-yldibenzothiophen-2-yl)-1,4-dihydro-1,3,5-triazine.

What is the SMILES notation for 2-(3-fluoronaphthalen-1-yl)-6-(7-phenyldibenzofuran-1-yl)-4-(7-pyridin-3-yldibenzothiophen-2-yl)-1,4-dihydro-1,3,5-triazine?

The canonical SMILES for 2-(3-fluoronaphthalen-1-yl)-6-(7-phenyldibenzofuran-1-yl)-4-(7-pyridin-3-yldibenzothiophen-2-yl)-1,4-dihydro-1,3,5-triazine is Fc1cc(C2=NC(c3ccc4sc5cc(-c6cccnc6)ccc5c4c3)N=C(c3cccc4oc5cc(-c6ccccc6)ccc5c34)N2)c2ccccc2c1.

What is the InChIKey of 2-(3-fluoronaphthalen-1-yl)-6-(7-phenyldibenzofuran-1-yl)-4-(7-pyridin-3-yldibenzothiophen-2-yl)-1,4-dihydro-1,3,5-triazine?

The InChIKey is RDBQMKKIMGFDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29FN4OS/c49-34-22-31-10-4-5-12-35(31)40(26-34)48-52-46(32-17-20-43-39(23-32)36-18-15-30(25-44(36)55-43)33-11-7-21-50-27-33)51-47(53-48)38-13-6-14-41-45(38)37-19-16-29(24-42(37)54-41)28-8-2-1-3-9-28/h1-27,46H,(H,51,52,53).

What are the key properties of 2-(3-fluoronaphthalen-1-yl)-6-(7-phenyldibenzofuran-1-yl)-4-(7-pyridin-3-yldibenzothiophen-2-yl)-1,4-dihydro-1,3,5-triazine?

2-(3-fluoronaphthalen-1-yl)-6-(7-phenyldibenzofuran-1-yl)-4-(7-pyridin-3-yldibenzothiophen-2-yl)-1,4-dihydro-1,3,5-triazine has a molecular weight of 728.85 g/mol, XLogP of 12.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-fluoronaphthalen-1-yl)-6-(7-phenyldibenzofuran-1-yl)-4-(7-pyridin-3-yldibenzothiophen-2-yl)-1,4-dihydro-1,3,5-triazine is sourced from PubChem (CID 138519292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).