2-[5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-9,9-dimethylfluoren-2-yl]-4,6-diphenyl-1,3,5-triazine

C57H38N6O — CID 166565485

About 2-[5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-9,9-dimethylfluoren-2-yl]-4,6-diphenyl-1,3,5-triazine

2-[5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-9,9-dimethylfluoren-2-yl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 166565485) has the molecular formula C57H38N6O and a molecular weight of 822.97 g/mol. Its IUPAC name is 2-[5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-9,9-dimethylfluoren-2-yl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-9,9-dimethylfluoren-2-yl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 166565485
• Molecular Formula: C57H38N6O
• Molecular Weight: 822.97 g/mol
• Exact Mass: 822.31
• IUPAC Name: 2-[5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-9,9-dimethylfluoren-2-yl]-4,6-diphenyl-1,3,5-triazine
• SMILES: CC1(C)c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-c2c(-c3ccc4oc5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5c4c3)cccc21
• InChI: InChI=1S/C57H38N6O/c1-57(2)45-27-15-25-41(49(45)42-31-29-40(34-46(42)57)55-60-51(35-17-7-3-8-18-35)58-52(61-55)36-19-9-4-10-20-36)39-30-32-47-44(33-39)50-43(26-16-28-48(50)64-47)56-62-53(37-21-11-5-12-22-37)59-54(63-56)38-23-13-6-14-24-38/h3-34H,1-2H3
• InChIKey: MKLZGKBKYAFASY-UHFFFAOYSA-N
• XLogP: 13.93
• TPSA: 90.48 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.97
LogP ≤ 5	13.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-9,9-dimethylfluoren-2-yl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-9,9-dimethylfluoren-2-yl]-4,6-diphenyl-1,3,5-triazine (CID 166565485) is 2-[5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-9,9-dimethylfluoren-2-yl]-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-[5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-9,9-dimethylfluoren-2-yl]-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-[5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-9,9-dimethylfluoren-2-yl]-4,6-diphenyl-1,3,5-triazine is CC1(C)c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-c2c(-c3ccc4oc5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5c4c3)cccc21.

What is the InChIKey of 2-[5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-9,9-dimethylfluoren-2-yl]-4,6-diphenyl-1,3,5-triazine?

The InChIKey is MKLZGKBKYAFASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H38N6O/c1-57(2)45-27-15-25-41(49(45)42-31-29-40(34-46(42)57)55-60-51(35-17-7-3-8-18-35)58-52(61-55)36-19-9-4-10-20-36)39-30-32-47-44(33-39)50-43(26-16-28-48(50)64-47)56-62-53(37-21-11-5-12-22-37)59-54(63-56)38-23-13-6-14-24-38/h3-34H,1-2H3.

What are the key properties of 2-[5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-9,9-dimethylfluoren-2-yl]-4,6-diphenyl-1,3,5-triazine?

2-[5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-9,9-dimethylfluoren-2-yl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 822.97 g/mol, XLogP of 13.93, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-9,9-dimethylfluoren-2-yl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 166565485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).