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

C64H39N3S — CID 166024922

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

2-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-4-(2-phenylphenyl)-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine (PubChem CID 166024922) has the molecular formula C64H39N3S and a molecular weight of 882.10 g/mol. Its IUPAC name is 2-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-4-(2-phenylphenyl)-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-4-(2-phenylphenyl)-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine
• PubChem CID: 166024922
• Molecular Formula: C64H39N3S
• Molecular Weight: 882.10 g/mol
• Exact Mass: 881.29
• IUPAC Name: 2-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-4-(2-phenylphenyl)-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine
• SMILES: c1ccc(-c2ccccc2-c2nc(-c3ccc(-c4ccc(-c5cccc6c5sc5ccccc56)cc4)cc3)nc(-c3cccc4c3-c3ccccc3C43c4ccccc4-c4ccccc43)n2)cc1
• InChI: InChI=1S/C64H39N3S/c1-2-16-42(17-3-1)45-18-4-5-22-51(45)62-65-61(44-38-34-41(35-39-44)40-32-36-43(37-33-40)46-24-14-25-50-49-21-9-13-31-58(49)68-60(46)50)66-63(67-62)53-26-15-30-57-59(53)52-23-8-12-29-56(52)64(57)54-27-10-6-19-47(54)48-20-7-11-28-55(48)64/h1-39H
• InChIKey: SSAGJSBDYHTCQB-UHFFFAOYSA-N
• XLogP: 16.58
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.10
LogP ≤ 5	16.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-4-(2-phenylphenyl)-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine (CID 166024922) is 2-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-4-(2-phenylphenyl)-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine.

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

The canonical SMILES for 2-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-4-(2-phenylphenyl)-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine is c1ccc(-c2ccccc2-c2nc(-c3ccc(-c4ccc(-c5cccc6c5sc5ccccc56)cc4)cc3)nc(-c3cccc4c3-c3ccccc3C43c4ccccc4-c4ccccc43)n2)cc1.

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

The InChIKey is SSAGJSBDYHTCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H39N3S/c1-2-16-42(17-3-1)45-18-4-5-22-51(45)62-65-61(44-38-34-41(35-39-44)40-32-36-43(37-33-40)46-24-14-25-50-49-21-9-13-31-58(49)68-60(46)50)66-63(67-62)53-26-15-30-57-59(53)52-23-8-12-29-56(52)64(57)54-27-10-6-19-47(54)48-20-7-11-28-55(48)64/h1-39H.

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

2-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-4-(2-phenylphenyl)-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine has a molecular weight of 882.10 g/mol, XLogP of 16.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-4-(2-phenylphenyl)-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine is sourced from PubChem (CID 166024922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).