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

C70H39N3O2S — CID 166002415

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

2-dibenzofuran-3-yl-4-dibenzothiophen-1-yl-6-[8-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine (PubChem CID 166002415) has the molecular formula C70H39N3O2S and a molecular weight of 986.17 g/mol. Its IUPAC name is 2-dibenzofuran-3-yl-4-dibenzothiophen-1-yl-6-[8-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzofuran-3-yl-4-dibenzothiophen-1-yl-6-[8-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
• PubChem CID: 166002415
• Molecular Formula: C70H39N3O2S
• Molecular Weight: 986.17 g/mol
• Exact Mass: 985.28
• IUPAC Name: 2-dibenzofuran-3-yl-4-dibenzothiophen-1-yl-6-[8-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
• SMILES: c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(-c3ccc(-c4ccc5oc6cccc(-c7nc(-c8ccc9c(c8)oc8ccccc89)nc(-c8cccc9sc%10ccccc%10c89)n7)c6c5c4)cc3)cc21
• InChI: InChI=1S/C70H39N3O2S/c1-6-20-55-45(13-1)46-14-2-7-21-56(46)70(55)57-22-8-3-15-47(57)48-34-31-43(38-58(48)70)41-29-27-40(28-30-41)42-33-36-60-54(37-42)65-52(18-11-24-61(65)74-60)68-71-67(44-32-35-50-49-16-4-9-23-59(49)75-62(50)39-44)72-69(73-68)53-19-12-26-64-66(53)51-17-5-10-25-63(51)76-64/h1-39H
• InChIKey: JEGSVGRVGKQPLZ-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-3-yl-4-dibenzothiophen-1-yl-6-[8-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine?

The IUPAC name of 2-dibenzofuran-3-yl-4-dibenzothiophen-1-yl-6-[8-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine (CID 166002415) is 2-dibenzofuran-3-yl-4-dibenzothiophen-1-yl-6-[8-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine.

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

The canonical SMILES for 2-dibenzofuran-3-yl-4-dibenzothiophen-1-yl-6-[8-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine is c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(-c3ccc(-c4ccc5oc6cccc(-c7nc(-c8ccc9c(c8)oc8ccccc89)nc(-c8cccc9sc%10ccccc%10c89)n7)c6c5c4)cc3)cc21.

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

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

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

2-dibenzofuran-3-yl-4-dibenzothiophen-1-yl-6-[8-[4-(9,9'-spirobi[fluorene]-2-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-3-yl-4-dibenzothiophen-1-yl-6-[8-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine is sourced from PubChem (CID 166002415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).