2-(3-fluoronaphthalen-1-yl)-4-(7-phenyl-9,9a-dihydrodibenzofuran-2-yl)-6-(7-pyridin-3-yldibenzothiophen-3-yl)-1,3,5-triazine

C48H29FN4OS — CID 138519334

About 2-(3-fluoronaphthalen-1-yl)-4-(7-phenyl-9,9a-dihydrodibenzofuran-2-yl)-6-(7-pyridin-3-yldibenzothiophen-3-yl)-1,3,5-triazine

2-(3-fluoronaphthalen-1-yl)-4-(7-phenyl-9,9a-dihydrodibenzofuran-2-yl)-6-(7-pyridin-3-yldibenzothiophen-3-yl)-1,3,5-triazine (PubChem CID 138519334) has the molecular formula C48H29FN4OS and a molecular weight of 728.85 g/mol. Its IUPAC name is 2-(3-fluoronaphthalen-1-yl)-4-(7-phenyl-9,9a-dihydrodibenzofuran-2-yl)-6-(7-pyridin-3-yldibenzothiophen-3-yl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(3-fluoronaphthalen-1-yl)-4-(7-phenyl-9,9a-dihydrodibenzofuran-2-yl)-6-(7-pyridin-3-yldibenzothiophen-3-yl)-1,3,5-triazine
• PubChem CID: 138519334
• Molecular Formula: C48H29FN4OS
• Molecular Weight: 728.85 g/mol
• Exact Mass: 728.20
• IUPAC Name: 2-(3-fluoronaphthalen-1-yl)-4-(7-phenyl-9,9a-dihydrodibenzofuran-2-yl)-6-(7-pyridin-3-yldibenzothiophen-3-yl)-1,3,5-triazine
• SMILES: Fc1cc(-c2nc(-c3ccc4c(c3)C3CC=C(c5ccccc5)C=C3O4)nc(-c3ccc4c(c3)sc3cc(-c5cccnc5)ccc34)n2)c2ccccc2c1
• InChI: InChI=1S/C48H29FN4OS/c49-35-21-31-9-4-5-11-36(31)41(26-35)48-52-46(32-15-19-42-40(22-32)37-16-12-29(23-43(37)54-42)28-7-2-1-3-8-28)51-47(53-48)33-14-18-39-38-17-13-30(34-10-6-20-50-27-34)24-44(38)55-45(39)25-33/h1-15,17-27,37H,16H2
• InChIKey: DXEAVFSFUIYTMM-UHFFFAOYSA-N
• XLogP: 12.44
• TPSA: 60.79 Ų
• 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	12.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoronaphthalen-1-yl)-4-(7-phenyl-9,9a-dihydrodibenzofuran-2-yl)-6-(7-pyridin-3-yldibenzothiophen-3-yl)-1,3,5-triazine?

The IUPAC name of 2-(3-fluoronaphthalen-1-yl)-4-(7-phenyl-9,9a-dihydrodibenzofuran-2-yl)-6-(7-pyridin-3-yldibenzothiophen-3-yl)-1,3,5-triazine (CID 138519334) is 2-(3-fluoronaphthalen-1-yl)-4-(7-phenyl-9,9a-dihydrodibenzofuran-2-yl)-6-(7-pyridin-3-yldibenzothiophen-3-yl)-1,3,5-triazine.

What is the SMILES notation for 2-(3-fluoronaphthalen-1-yl)-4-(7-phenyl-9,9a-dihydrodibenzofuran-2-yl)-6-(7-pyridin-3-yldibenzothiophen-3-yl)-1,3,5-triazine?

The canonical SMILES for 2-(3-fluoronaphthalen-1-yl)-4-(7-phenyl-9,9a-dihydrodibenzofuran-2-yl)-6-(7-pyridin-3-yldibenzothiophen-3-yl)-1,3,5-triazine is Fc1cc(-c2nc(-c3ccc4c(c3)C3CC=C(c5ccccc5)C=C3O4)nc(-c3ccc4c(c3)sc3cc(-c5cccnc5)ccc34)n2)c2ccccc2c1.

What is the InChIKey of 2-(3-fluoronaphthalen-1-yl)-4-(7-phenyl-9,9a-dihydrodibenzofuran-2-yl)-6-(7-pyridin-3-yldibenzothiophen-3-yl)-1,3,5-triazine?

The InChIKey is DXEAVFSFUIYTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29FN4OS/c49-35-21-31-9-4-5-11-36(31)41(26-35)48-52-46(32-15-19-42-40(22-32)37-16-12-29(23-43(37)54-42)28-7-2-1-3-8-28)51-47(53-48)33-14-18-39-38-17-13-30(34-10-6-20-50-27-34)24-44(38)55-45(39)25-33/h1-15,17-27,37H,16H2.

What are the key properties of 2-(3-fluoronaphthalen-1-yl)-4-(7-phenyl-9,9a-dihydrodibenzofuran-2-yl)-6-(7-pyridin-3-yldibenzothiophen-3-yl)-1,3,5-triazine?

2-(3-fluoronaphthalen-1-yl)-4-(7-phenyl-9,9a-dihydrodibenzofuran-2-yl)-6-(7-pyridin-3-yldibenzothiophen-3-yl)-1,3,5-triazine has a molecular weight of 728.85 g/mol, XLogP of 12.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-fluoronaphthalen-1-yl)-4-(7-phenyl-9,9a-dihydrodibenzofuran-2-yl)-6-(7-pyridin-3-yldibenzothiophen-3-yl)-1,3,5-triazine is sourced from PubChem (CID 138519334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).