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

C64H41N3S — CID 166024839

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

2-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-diphenylfluoren-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 166024839) has the molecular formula C64H41N3S and a molecular weight of 884.12 g/mol. Its IUPAC name is 2-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-diphenylfluoren-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-diphenylfluoren-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine
• PubChem CID: 166024839
• Molecular Formula: C64H41N3S
• Molecular Weight: 884.12 g/mol
• Exact Mass: 883.30
• IUPAC Name: 2-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-diphenylfluoren-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine
• SMILES: c1ccc(-c2ccc(-c3nc(-c4cccc(-c5cccc(-c6cccc7c6sc6ccccc67)c5)c4)nc(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccccc4-5)n3)cc2)cc1
• InChI: InChI=1S/C64H41N3S/c1-4-17-42(18-5-1)43-33-35-44(36-34-43)61-65-62(48-22-15-20-46(40-48)45-19-14-21-47(39-45)52-29-16-30-56-55-28-11-13-32-59(55)68-60(52)56)67-63(66-61)49-37-38-54-53-27-10-12-31-57(53)64(58(54)41-49,50-23-6-2-7-24-50)51-25-8-3-9-26-51/h1-41H
• InChIKey: NISMOUJTDVYIJB-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-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-diphenylfluoren-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-diphenylfluoren-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine (CID 166024839) is 2-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-diphenylfluoren-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine.

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

The canonical SMILES for 2-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-diphenylfluoren-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine is c1ccc(-c2ccc(-c3nc(-c4cccc(-c5cccc(-c6cccc7c6sc6ccccc67)c5)c4)nc(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccccc4-5)n3)cc2)cc1.

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

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

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

2-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-diphenylfluoren-2-yl)-6-(4-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-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-diphenylfluoren-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 166024839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).