2-dibenzofuran-1-yl-4-dibenzothiophen-1-yl-6-[8-(9,9'-spirobi[fluorene]-2-yl)dibenzofuran-1-yl]-1,3,5-triazine

C64H35N3O2S — CID 166003162

About 2-dibenzofuran-1-yl-4-dibenzothiophen-1-yl-6-[8-(9,9'-spirobi[fluorene]-2-yl)dibenzofuran-1-yl]-1,3,5-triazine

2-dibenzofuran-1-yl-4-dibenzothiophen-1-yl-6-[8-(9,9'-spirobi[fluorene]-2-yl)dibenzofuran-1-yl]-1,3,5-triazine (PubChem CID 166003162) has the molecular formula C64H35N3O2S and a molecular weight of 910.07 g/mol. Its IUPAC name is 2-dibenzofuran-1-yl-4-dibenzothiophen-1-yl-6-[8-(9,9'-spirobi[fluorene]-2-yl)dibenzofuran-1-yl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzofuran-1-yl-4-dibenzothiophen-1-yl-6-[8-(9,9'-spirobi[fluorene]-2-yl)dibenzofuran-1-yl]-1,3,5-triazine
• PubChem CID: 166003162
• Molecular Formula: C64H35N3O2S
• Molecular Weight: 910.07 g/mol
• Exact Mass: 909.24
• IUPAC Name: 2-dibenzofuran-1-yl-4-dibenzothiophen-1-yl-6-[8-(9,9'-spirobi[fluorene]-2-yl)dibenzofuran-1-yl]-1,3,5-triazine
• SMILES: c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(-c3ccc4oc5cccc(-c6nc(-c7cccc8oc9ccccc9c78)nc(-c7cccc8sc9ccccc9c78)n6)c5c4c3)cc21
• InChI: InChI=1S/C64H35N3O2S/c1-6-22-48-38(14-1)39-15-2-7-23-49(39)64(48)50-24-8-3-16-40(50)41-32-30-37(35-51(41)64)36-31-33-53-47(34-36)59-45(20-12-27-55(59)69-53)62-65-61(44-19-11-26-54-58(44)42-17-4-9-25-52(42)68-54)66-63(67-62)46-21-13-29-57-60(46)43-18-5-10-28-56(43)70-57/h1-35H
• InChIKey: DBROYQRFUYZKGG-UHFFFAOYSA-N
• XLogP: 17.05
• TPSA: 64.95 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	910.07
LogP ≤ 5	17.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-dibenzofuran-1-yl-4-dibenzothiophen-1-yl-6-[8-(9,9'-spirobi[fluorene]-2-yl)dibenzofuran-1-yl]-1,3,5-triazine?

The IUPAC name of 2-dibenzofuran-1-yl-4-dibenzothiophen-1-yl-6-[8-(9,9'-spirobi[fluorene]-2-yl)dibenzofuran-1-yl]-1,3,5-triazine (CID 166003162) is 2-dibenzofuran-1-yl-4-dibenzothiophen-1-yl-6-[8-(9,9'-spirobi[fluorene]-2-yl)dibenzofuran-1-yl]-1,3,5-triazine.

What is the SMILES notation for 2-dibenzofuran-1-yl-4-dibenzothiophen-1-yl-6-[8-(9,9'-spirobi[fluorene]-2-yl)dibenzofuran-1-yl]-1,3,5-triazine?

The canonical SMILES for 2-dibenzofuran-1-yl-4-dibenzothiophen-1-yl-6-[8-(9,9'-spirobi[fluorene]-2-yl)dibenzofuran-1-yl]-1,3,5-triazine is c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(-c3ccc4oc5cccc(-c6nc(-c7cccc8oc9ccccc9c78)nc(-c7cccc8sc9ccccc9c78)n6)c5c4c3)cc21.

What is the InChIKey of 2-dibenzofuran-1-yl-4-dibenzothiophen-1-yl-6-[8-(9,9'-spirobi[fluorene]-2-yl)dibenzofuran-1-yl]-1,3,5-triazine?

The InChIKey is DBROYQRFUYZKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H35N3O2S/c1-6-22-48-38(14-1)39-15-2-7-23-49(39)64(48)50-24-8-3-16-40(50)41-32-30-37(35-51(41)64)36-31-33-53-47(34-36)59-45(20-12-27-55(59)69-53)62-65-61(44-19-11-26-54-58(44)42-17-4-9-25-52(42)68-54)66-63(67-62)46-21-13-29-57-60(46)43-18-5-10-28-56(43)70-57/h1-35H.

What are the key properties of 2-dibenzofuran-1-yl-4-dibenzothiophen-1-yl-6-[8-(9,9'-spirobi[fluorene]-2-yl)dibenzofuran-1-yl]-1,3,5-triazine?

2-dibenzofuran-1-yl-4-dibenzothiophen-1-yl-6-[8-(9,9'-spirobi[fluorene]-2-yl)dibenzofuran-1-yl]-1,3,5-triazine has a molecular weight of 910.07 g/mol, XLogP of 17.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzofuran-1-yl-4-dibenzothiophen-1-yl-6-[8-(9,9'-spirobi[fluorene]-2-yl)dibenzofuran-1-yl]-1,3,5-triazine is sourced from PubChem (CID 166003162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).