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

C64H35N3O2S — CID 166003122

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

2-dibenzofuran-3-yl-4-dibenzothiophen-1-yl-6-[8-(9,9'-spirobi[fluorene]-3-yl)dibenzofuran-1-yl]-1,3,5-triazine (PubChem CID 166003122) has the molecular formula C64H35N3O2S and a molecular weight of 910.07 g/mol. Its IUPAC name is 2-dibenzofuran-3-yl-4-dibenzothiophen-1-yl-6-[8-(9,9'-spirobi[fluorene]-3-yl)dibenzofuran-1-yl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzofuran-3-yl-4-dibenzothiophen-1-yl-6-[8-(9,9'-spirobi[fluorene]-3-yl)dibenzofuran-1-yl]-1,3,5-triazine
• PubChem CID: 166003122
• Molecular Formula: C64H35N3O2S
• Molecular Weight: 910.07 g/mol
• Exact Mass: 909.24
• IUPAC Name: 2-dibenzofuran-3-yl-4-dibenzothiophen-1-yl-6-[8-(9,9'-spirobi[fluorene]-3-yl)dibenzofuran-1-yl]-1,3,5-triazine
• SMILES: c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2cc(-c3ccc4oc5cccc(-c6nc(-c7ccc8c(c7)oc7ccccc78)nc(-c7cccc8sc9ccccc9c78)n6)c5c4c3)ccc21
• InChI: InChI=1S/C64H35N3O2S/c1-6-20-49-39(13-1)40-14-2-7-21-50(40)64(49)51-22-8-3-15-41(51)47-33-36(28-31-52(47)64)37-29-32-54-48(34-37)59-45(18-11-24-55(59)68-54)62-65-61(38-27-30-43-42-16-4-9-23-53(42)69-56(43)35-38)66-63(67-62)46-19-12-26-58-60(46)44-17-5-10-25-57(44)70-58/h1-35H
• InChIKey: BBXIARJRDWPGSL-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-3-yl-4-dibenzothiophen-1-yl-6-[8-(9,9'-spirobi[fluorene]-3-yl)dibenzofuran-1-yl]-1,3,5-triazine?

The IUPAC name of 2-dibenzofuran-3-yl-4-dibenzothiophen-1-yl-6-[8-(9,9'-spirobi[fluorene]-3-yl)dibenzofuran-1-yl]-1,3,5-triazine (CID 166003122) is 2-dibenzofuran-3-yl-4-dibenzothiophen-1-yl-6-[8-(9,9'-spirobi[fluorene]-3-yl)dibenzofuran-1-yl]-1,3,5-triazine.

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

The canonical SMILES for 2-dibenzofuran-3-yl-4-dibenzothiophen-1-yl-6-[8-(9,9'-spirobi[fluorene]-3-yl)dibenzofuran-1-yl]-1,3,5-triazine is c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2cc(-c3ccc4oc5cccc(-c6nc(-c7ccc8c(c7)oc7ccccc78)nc(-c7cccc8sc9ccccc9c78)n6)c5c4c3)ccc21.

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

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

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

2-dibenzofuran-3-yl-4-dibenzothiophen-1-yl-6-[8-(9,9'-spirobi[fluorene]-3-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-3-yl-4-dibenzothiophen-1-yl-6-[8-(9,9'-spirobi[fluorene]-3-yl)dibenzofuran-1-yl]-1,3,5-triazine is sourced from PubChem (CID 166003122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).