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

C64H41N3S — CID 166024803

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

2-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-diphenylfluoren-1-yl)-6-(2-phenylphenyl)-1,3,5-triazine (PubChem CID 166024803) has the molecular formula C64H41N3S and a molecular weight of 884.12 g/mol. Its IUPAC name is 2-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-diphenylfluoren-1-yl)-6-(2-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-diphenylfluoren-1-yl)-6-(2-phenylphenyl)-1,3,5-triazine
• PubChem CID: 166024803
• Molecular Formula: C64H41N3S
• Molecular Weight: 884.12 g/mol
• Exact Mass: 883.30
• IUPAC Name: 2-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-diphenylfluoren-1-yl)-6-(2-phenylphenyl)-1,3,5-triazine
• SMILES: c1ccc(-c2ccccc2-c2nc(-c3ccc(-c4ccc(-c5cccc6c5sc5ccccc56)cc4)cc3)nc(-c3cccc4c3C(c3ccccc3)(c3ccccc3)c3ccccc3-4)n2)cc1
• InChI: InChI=1S/C64H41N3S/c1-4-18-44(19-5-1)49-24-10-11-27-55(49)62-65-61(46-40-36-43(37-41-46)42-34-38-45(39-35-42)50-28-16-30-54-52-26-13-15-33-58(52)68-60(50)54)66-63(67-62)56-31-17-29-53-51-25-12-14-32-57(51)64(59(53)56,47-20-6-2-7-21-47)48-22-8-3-9-23-48/h1-41H
• InChIKey: BXGYSTAGSKJTPG-UHFFFAOYSA-N
• XLogP: 16.60
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.12
LogP ≤ 5	16.60
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-(9,9-diphenylfluoren-1-yl)-6-(2-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-diphenylfluoren-1-yl)-6-(2-phenylphenyl)-1,3,5-triazine (CID 166024803) is 2-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-diphenylfluoren-1-yl)-6-(2-phenylphenyl)-1,3,5-triazine.

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

The canonical SMILES for 2-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-diphenylfluoren-1-yl)-6-(2-phenylphenyl)-1,3,5-triazine is c1ccc(-c2ccccc2-c2nc(-c3ccc(-c4ccc(-c5cccc6c5sc5ccccc56)cc4)cc3)nc(-c3cccc4c3C(c3ccccc3)(c3ccccc3)c3ccccc3-4)n2)cc1.

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

The InChIKey is BXGYSTAGSKJTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H41N3S/c1-4-18-44(19-5-1)49-24-10-11-27-55(49)62-65-61(46-40-36-43(37-41-46)42-34-38-45(39-35-42)50-28-16-30-54-52-26-13-15-33-58(52)68-60(50)54)66-63(67-62)56-31-17-29-53-51-25-12-14-32-57(51)64(59(53)56,47-20-6-2-7-21-47)48-22-8-3-9-23-48/h1-41H.

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

2-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-diphenylfluoren-1-yl)-6-(2-phenylphenyl)-1,3,5-triazine has a molecular weight of 884.12 g/mol, XLogP of 16.60, 8 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-(9,9-diphenylfluoren-1-yl)-6-(2-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 166024803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).