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

C64H37N3OS — CID 166002314

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

2-dibenzothiophen-2-yl-4-phenyl-6-[8-[4-(9,9'-spirobi[fluorene]-1'-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine (PubChem CID 166002314) has the molecular formula C64H37N3OS and a molecular weight of 896.09 g/mol. Its IUPAC name is 2-dibenzothiophen-2-yl-4-phenyl-6-[8-[4-(9,9'-spirobi[fluorene]-1'-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzothiophen-2-yl-4-phenyl-6-[8-[4-(9,9'-spirobi[fluorene]-1'-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
• PubChem CID: 166002314
• Molecular Formula: C64H37N3OS
• Molecular Weight: 896.09 g/mol
• Exact Mass: 895.27
• IUPAC Name: 2-dibenzothiophen-2-yl-4-phenyl-6-[8-[4-(9,9'-spirobi[fluorene]-1'-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccc4sc5ccccc5c4c3)nc(-c3cccc4oc5ccc(-c6ccc(-c7cccc8c7C7(c9ccccc9-c9ccccc97)c7ccccc7-8)cc6)cc5c34)n2)cc1
• InChI: InChI=1S/C64H37N3OS/c1-2-14-40(15-3-1)61-65-62(42-33-35-58-50(37-42)47-19-7-11-27-57(47)69-58)67-63(66-61)49-22-13-26-56-59(49)51-36-41(32-34-55(51)68-56)38-28-30-39(31-29-38)43-20-12-21-48-46-18-6-10-25-54(46)64(60(43)48)52-23-8-4-16-44(52)45-17-5-9-24-53(45)64/h1-37H
• InChIKey: RIFUPHYOVRSZMC-UHFFFAOYSA-N
• XLogP: 16.82
• TPSA: 51.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	896.09
LogP ≤ 5	16.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-dibenzothiophen-2-yl-4-phenyl-6-[8-[4-(9,9'-spirobi[fluorene]-1'-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine (CID 166002314) is 2-dibenzothiophen-2-yl-4-phenyl-6-[8-[4-(9,9'-spirobi[fluorene]-1'-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine.

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

The canonical SMILES for 2-dibenzothiophen-2-yl-4-phenyl-6-[8-[4-(9,9'-spirobi[fluorene]-1'-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine is c1ccc(-c2nc(-c3ccc4sc5ccccc5c4c3)nc(-c3cccc4oc5ccc(-c6ccc(-c7cccc8c7C7(c9ccccc9-c9ccccc97)c7ccccc7-8)cc6)cc5c34)n2)cc1.

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

The InChIKey is RIFUPHYOVRSZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H37N3OS/c1-2-14-40(15-3-1)61-65-62(42-33-35-58-50(37-42)47-19-7-11-27-57(47)69-58)67-63(66-61)49-22-13-26-56-59(49)51-36-41(32-34-55(51)68-56)38-28-30-39(31-29-38)43-20-12-21-48-46-18-6-10-25-54(46)64(60(43)48)52-23-8-4-16-44(52)45-17-5-9-24-53(45)64/h1-37H.

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

2-dibenzothiophen-2-yl-4-phenyl-6-[8-[4-(9,9'-spirobi[fluorene]-1'-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine has a molecular weight of 896.09 g/mol, XLogP of 16.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzothiophen-2-yl-4-phenyl-6-[8-[4-(9,9'-spirobi[fluorene]-1'-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine is sourced from PubChem (CID 166002314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).