N-dibenzothiophen-3-yl-N-(9,9-dimethylfluoren-2-yl)-7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-amine

C54H36N4OS — CID 170096050

About N-dibenzothiophen-3-yl-N-(9,9-dimethylfluoren-2-yl)-7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-amine

N-dibenzothiophen-3-yl-N-(9,9-dimethylfluoren-2-yl)-7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-amine (PubChem CID 170096050) has the molecular formula C54H36N4OS and a molecular weight of 788.98 g/mol. Its IUPAC name is N-dibenzothiophen-3-yl-N-(9,9-dimethylfluoren-2-yl)-7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-amine.

Molecular Properties

• Compound Name: N-dibenzothiophen-3-yl-N-(9,9-dimethylfluoren-2-yl)-7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-amine
• PubChem CID: 170096050
• Molecular Formula: C54H36N4OS
• Molecular Weight: 788.98 g/mol
• Exact Mass: 788.26
• IUPAC Name: N-dibenzothiophen-3-yl-N-(9,9-dimethylfluoren-2-yl)-7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-amine
• SMILES: CC1(C)c2ccccc2-c2ccc(N(c3ccc4c(c3)sc3ccccc34)c3cccc4c3oc3cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc34)cc21
• InChI: InChI=1S/C54H36N4OS/c1-54(2)44-21-11-9-18-38(44)39-28-25-36(31-45(39)54)58(37-26-29-42-41-19-10-12-23-48(41)60-49(42)32-37)46-22-13-20-43-40-27-24-35(30-47(40)59-50(43)46)53-56-51(33-14-5-3-6-15-33)55-52(57-53)34-16-7-4-8-17-34/h3-32H,1-2H3
• InChIKey: DYNWNUKJUVPRDS-UHFFFAOYSA-N
• XLogP: 14.92
• TPSA: 55.05 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.98
LogP ≤ 5	14.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-dibenzothiophen-3-yl-N-(9,9-dimethylfluoren-2-yl)-7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-amine?

The IUPAC name of N-dibenzothiophen-3-yl-N-(9,9-dimethylfluoren-2-yl)-7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-amine (CID 170096050) is N-dibenzothiophen-3-yl-N-(9,9-dimethylfluoren-2-yl)-7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-amine.

What is the SMILES notation for N-dibenzothiophen-3-yl-N-(9,9-dimethylfluoren-2-yl)-7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-amine?

The canonical SMILES for N-dibenzothiophen-3-yl-N-(9,9-dimethylfluoren-2-yl)-7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccc4c(c3)sc3ccccc34)c3cccc4c3oc3cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc34)cc21.

What is the InChIKey of N-dibenzothiophen-3-yl-N-(9,9-dimethylfluoren-2-yl)-7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-amine?

The InChIKey is DYNWNUKJUVPRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36N4OS/c1-54(2)44-21-11-9-18-38(44)39-28-25-36(31-45(39)54)58(37-26-29-42-41-19-10-12-23-48(41)60-49(42)32-37)46-22-13-20-43-40-27-24-35(30-47(40)59-50(43)46)53-56-51(33-14-5-3-6-15-33)55-52(57-53)34-16-7-4-8-17-34/h3-32H,1-2H3.

What are the key properties of N-dibenzothiophen-3-yl-N-(9,9-dimethylfluoren-2-yl)-7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-amine?

N-dibenzothiophen-3-yl-N-(9,9-dimethylfluoren-2-yl)-7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-amine has a molecular weight of 788.98 g/mol, XLogP of 14.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-dibenzothiophen-3-yl-N-(9,9-dimethylfluoren-2-yl)-7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-amine is sourced from PubChem (CID 170096050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).