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

C70H39N3O2S — CID 166003028

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

2-dibenzofuran-1-yl-4-dibenzothiophen-1-yl-6-[8-[3-(9,9'-spirobi[fluorene]-1'-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine (PubChem CID 166003028) has the molecular formula C70H39N3O2S and a molecular weight of 986.17 g/mol. Its IUPAC name is 2-dibenzofuran-1-yl-4-dibenzothiophen-1-yl-6-[8-[3-(9,9'-spirobi[fluorene]-1'-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzofuran-1-yl-4-dibenzothiophen-1-yl-6-[8-[3-(9,9'-spirobi[fluorene]-1'-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
• PubChem CID: 166003028
• Molecular Formula: C70H39N3O2S
• Molecular Weight: 986.17 g/mol
• Exact Mass: 985.28
• IUPAC Name: 2-dibenzofuran-1-yl-4-dibenzothiophen-1-yl-6-[8-[3-(9,9'-spirobi[fluorene]-1'-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
• SMILES: c1cc(-c2ccc3oc4cccc(-c5nc(-c6cccc7oc8ccccc8c67)nc(-c6cccc7sc8ccccc8c67)n5)c4c3c2)cc(-c2cccc3c2C2(c4ccccc4-c4ccccc42)c2ccccc2-3)c1
• InChI: InChI=1S/C70H39N3O2S/c1-6-28-54-44(18-1)45-19-2-7-29-55(45)70(54)56-30-8-3-20-46(56)47-24-12-23-43(66(47)70)42-17-11-16-40(38-42)41-36-37-58-53(39-41)64-51(26-14-33-60(64)75-58)68-71-67(50-25-13-32-59-63(50)48-21-4-9-31-57(48)74-59)72-69(73-68)52-27-15-35-62-65(52)49-22-5-10-34-61(49)76-62/h1-39H
• InChIKey: QCQIXDOCCLIGIH-UHFFFAOYSA-N
• XLogP: 18.72
• TPSA: 64.95 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	986.17
LogP ≤ 5	18.72
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-[3-(9,9'-spirobi[fluorene]-1'-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine?

The IUPAC name of 2-dibenzofuran-1-yl-4-dibenzothiophen-1-yl-6-[8-[3-(9,9'-spirobi[fluorene]-1'-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine (CID 166003028) is 2-dibenzofuran-1-yl-4-dibenzothiophen-1-yl-6-[8-[3-(9,9'-spirobi[fluorene]-1'-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine.

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

The canonical SMILES for 2-dibenzofuran-1-yl-4-dibenzothiophen-1-yl-6-[8-[3-(9,9'-spirobi[fluorene]-1'-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine is c1cc(-c2ccc3oc4cccc(-c5nc(-c6cccc7oc8ccccc8c67)nc(-c6cccc7sc8ccccc8c67)n5)c4c3c2)cc(-c2cccc3c2C2(c4ccccc4-c4ccccc42)c2ccccc2-3)c1.

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

The InChIKey is QCQIXDOCCLIGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H39N3O2S/c1-6-28-54-44(18-1)45-19-2-7-29-55(45)70(54)56-30-8-3-20-46(56)47-24-12-23-43(66(47)70)42-17-11-16-40(38-42)41-36-37-58-53(39-41)64-51(26-14-33-60(64)75-58)68-71-67(50-25-13-32-59-63(50)48-21-4-9-31-57(48)74-59)72-69(73-68)52-27-15-35-62-65(52)49-22-5-10-34-61(49)76-62/h1-39H.

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

2-dibenzofuran-1-yl-4-dibenzothiophen-1-yl-6-[8-[3-(9,9'-spirobi[fluorene]-1'-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine has a molecular weight of 986.17 g/mol, XLogP of 18.72, 5 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-[3-(9,9'-spirobi[fluorene]-1'-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine is sourced from PubChem (CID 166003028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).