4-[6-[2-(2,3-dimethyl-9H-fluoren-1-yl)-3,4,6-triphenyldibenzofuran-1-yl]-2,3-diphenylphenyl]triazine

C66H45N3O — CID 175810726

About 4-[6-[2-(2,3-dimethyl-9H-fluoren-1-yl)-3,4,6-triphenyldibenzofuran-1-yl]-2,3-diphenylphenyl]triazine

4-[6-[2-(2,3-dimethyl-9H-fluoren-1-yl)-3,4,6-triphenyldibenzofuran-1-yl]-2,3-diphenylphenyl]triazine (PubChem CID 175810726) has the molecular formula C66H45N3O and a molecular weight of 896.11 g/mol. Its IUPAC name is 4-[6-[2-(2,3-dimethyl-9H-fluoren-1-yl)-3,4,6-triphenyldibenzofuran-1-yl]-2,3-diphenylphenyl]triazine.

Molecular Properties

• Compound Name: 4-[6-[2-(2,3-dimethyl-9H-fluoren-1-yl)-3,4,6-triphenyldibenzofuran-1-yl]-2,3-diphenylphenyl]triazine
• PubChem CID: 175810726
• Molecular Formula: C66H45N3O
• Molecular Weight: 896.11 g/mol
• Exact Mass: 895.36
• IUPAC Name: 4-[6-[2-(2,3-dimethyl-9H-fluoren-1-yl)-3,4,6-triphenyldibenzofuran-1-yl]-2,3-diphenylphenyl]triazine
• SMILES: Cc1cc2c(c(-c3c(-c4ccccc4)c(-c4ccccc4)c4oc5c(-c6ccccc6)cccc5c4c3-c3ccc(-c4ccccc4)c(-c4ccccc4)c3-c3ccnnn3)c1C)Cc1ccccc1-2
• InChI: InChI=1S/C66H45N3O/c1-41-39-54-49-32-19-18-31-48(49)40-55(54)57(42(41)2)64-59(46-27-14-6-15-28-46)60(47-29-16-7-17-30-47)66-63(53-34-20-33-51(65(53)70-66)44-23-10-4-11-24-44)62(64)52-36-35-50(43-21-8-3-9-22-43)58(45-25-12-5-13-26-45)61(52)56-37-38-67-69-68-56/h3-39H,40H2,1-2H3
• InChIKey: AWPYWJRETZJADB-UHFFFAOYSA-N
• XLogP: 17.30
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	896.11
LogP ≤ 5	17.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-(2,3-dimethyl-9H-fluoren-1-yl)-3,4,6-triphenyldibenzofuran-1-yl]-2,3-diphenylphenyl]triazine?

The IUPAC name of 4-[6-[2-(2,3-dimethyl-9H-fluoren-1-yl)-3,4,6-triphenyldibenzofuran-1-yl]-2,3-diphenylphenyl]triazine (CID 175810726) is 4-[6-[2-(2,3-dimethyl-9H-fluoren-1-yl)-3,4,6-triphenyldibenzofuran-1-yl]-2,3-diphenylphenyl]triazine.

What is the SMILES notation for 4-[6-[2-(2,3-dimethyl-9H-fluoren-1-yl)-3,4,6-triphenyldibenzofuran-1-yl]-2,3-diphenylphenyl]triazine?

The canonical SMILES for 4-[6-[2-(2,3-dimethyl-9H-fluoren-1-yl)-3,4,6-triphenyldibenzofuran-1-yl]-2,3-diphenylphenyl]triazine is Cc1cc2c(c(-c3c(-c4ccccc4)c(-c4ccccc4)c4oc5c(-c6ccccc6)cccc5c4c3-c3ccc(-c4ccccc4)c(-c4ccccc4)c3-c3ccnnn3)c1C)Cc1ccccc1-2.

What is the InChIKey of 4-[6-[2-(2,3-dimethyl-9H-fluoren-1-yl)-3,4,6-triphenyldibenzofuran-1-yl]-2,3-diphenylphenyl]triazine?

The InChIKey is AWPYWJRETZJADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H45N3O/c1-41-39-54-49-32-19-18-31-48(49)40-55(54)57(42(41)2)64-59(46-27-14-6-15-28-46)60(47-29-16-7-17-30-47)66-63(53-34-20-33-51(65(53)70-66)44-23-10-4-11-24-44)62(64)52-36-35-50(43-21-8-3-9-22-43)58(45-25-12-5-13-26-45)61(52)56-37-38-67-69-68-56/h3-39H,40H2,1-2H3.

What are the key properties of 4-[6-[2-(2,3-dimethyl-9H-fluoren-1-yl)-3,4,6-triphenyldibenzofuran-1-yl]-2,3-diphenylphenyl]triazine?

4-[6-[2-(2,3-dimethyl-9H-fluoren-1-yl)-3,4,6-triphenyldibenzofuran-1-yl]-2,3-diphenylphenyl]triazine has a molecular weight of 896.11 g/mol, XLogP of 17.30, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[2-(2,3-dimethyl-9H-fluoren-1-yl)-3,4,6-triphenyldibenzofuran-1-yl]-2,3-diphenylphenyl]triazine is sourced from PubChem (CID 175810726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).