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

C70H39N3O2S — CID 166002766

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

2-dibenzofuran-2-yl-4-dibenzothiophen-1-yl-6-[8-[4-(9,9'-spirobi[fluorene]-1'-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine (PubChem CID 166002766) has the molecular formula C70H39N3O2S and a molecular weight of 986.17 g/mol. Its IUPAC name is 2-dibenzofuran-2-yl-4-dibenzothiophen-1-yl-6-[8-[4-(9,9'-spirobi[fluorene]-1'-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzofuran-2-yl-4-dibenzothiophen-1-yl-6-[8-[4-(9,9'-spirobi[fluorene]-1'-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
• PubChem CID: 166002766
• Molecular Formula: C70H39N3O2S
• Molecular Weight: 986.17 g/mol
• Exact Mass: 985.28
• IUPAC Name: 2-dibenzofuran-2-yl-4-dibenzothiophen-1-yl-6-[8-[4-(9,9'-spirobi[fluorene]-1'-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
• SMILES: c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2cccc(-c3ccc(-c4ccc5oc6cccc(-c7nc(-c8ccc9oc%10ccccc%10c9c8)nc(-c8cccc9sc%10ccccc%10c89)n7)c6c5c4)cc3)c21
• InChI: InChI=1S/C70H39N3O2S/c1-6-23-55-45(14-1)46-15-2-7-24-56(46)70(55)57-25-8-3-16-47(57)49-20-11-19-44(66(49)70)41-32-30-40(31-33-41)42-34-36-60-54(38-42)64-51(21-12-27-61(64)75-60)68-71-67(43-35-37-59-53(39-43)48-17-4-9-26-58(48)74-59)72-69(73-68)52-22-13-29-63-65(52)50-18-5-10-28-62(50)76-63/h1-39H
• InChIKey: PVCWBZVJEFAFHI-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-2-yl-4-dibenzothiophen-1-yl-6-[8-[4-(9,9'-spirobi[fluorene]-1'-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine?

The IUPAC name of 2-dibenzofuran-2-yl-4-dibenzothiophen-1-yl-6-[8-[4-(9,9'-spirobi[fluorene]-1'-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine (CID 166002766) is 2-dibenzofuran-2-yl-4-dibenzothiophen-1-yl-6-[8-[4-(9,9'-spirobi[fluorene]-1'-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine.

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

The canonical SMILES for 2-dibenzofuran-2-yl-4-dibenzothiophen-1-yl-6-[8-[4-(9,9'-spirobi[fluorene]-1'-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine is c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2cccc(-c3ccc(-c4ccc5oc6cccc(-c7nc(-c8ccc9oc%10ccccc%10c9c8)nc(-c8cccc9sc%10ccccc%10c89)n7)c6c5c4)cc3)c21.

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

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

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

2-dibenzofuran-2-yl-4-dibenzothiophen-1-yl-6-[8-[4-(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-2-yl-4-dibenzothiophen-1-yl-6-[8-[4-(9,9'-spirobi[fluorene]-1'-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine is sourced from PubChem (CID 166002766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).