2-(8-isocyanodibenzothiophen-3-yl)-4-phenyl-6-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,3,5-triazine

C59H34N4S — CID 159190958

About 2-(8-isocyanodibenzothiophen-3-yl)-4-phenyl-6-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,3,5-triazine

2-(8-isocyanodibenzothiophen-3-yl)-4-phenyl-6-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,3,5-triazine (PubChem CID 159190958) has the molecular formula C59H34N4S and a molecular weight of 831.02 g/mol. Its IUPAC name is 2-(8-isocyanodibenzothiophen-3-yl)-4-phenyl-6-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(8-isocyanodibenzothiophen-3-yl)-4-phenyl-6-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,3,5-triazine
• PubChem CID: 159190958
• Molecular Formula: C59H34N4S
• Molecular Weight: 831.02 g/mol
• Exact Mass: 830.25
• IUPAC Name: 2-(8-isocyanodibenzothiophen-3-yl)-4-phenyl-6-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,3,5-triazine
• SMILES: [C-]#[N+]c1ccc2sc3cc(-c4nc(-c5ccccc5)nc(-c5cccc(-c6ccc(-c7ccc8c(c7)C7(c9ccccc9-c9ccccc97)c7ccccc7-8)cc6)c5)n4)ccc3c2c1
• InChI: InChI=1S/C59H34N4S/c1-60-43-28-31-54-49(35-43)48-30-27-42(34-55(48)64-54)58-62-56(38-12-3-2-4-13-38)61-57(63-58)41-15-11-14-39(32-41)36-22-24-37(25-23-36)40-26-29-47-46-18-7-10-21-52(46)59(53(47)33-40)50-19-8-5-16-44(50)45-17-6-9-20-51(45)59/h2-35H
• InChIKey: FZUCKBYCZHRQJA-UHFFFAOYSA-N
• XLogP: 15.47
• TPSA: 43.03 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.02
LogP ≤ 5	15.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(8-isocyanodibenzothiophen-3-yl)-4-phenyl-6-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,3,5-triazine?

The IUPAC name of 2-(8-isocyanodibenzothiophen-3-yl)-4-phenyl-6-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,3,5-triazine (CID 159190958) is 2-(8-isocyanodibenzothiophen-3-yl)-4-phenyl-6-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,3,5-triazine.

What is the SMILES notation for 2-(8-isocyanodibenzothiophen-3-yl)-4-phenyl-6-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,3,5-triazine?

The canonical SMILES for 2-(8-isocyanodibenzothiophen-3-yl)-4-phenyl-6-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,3,5-triazine is [C-]#[N+]c1ccc2sc3cc(-c4nc(-c5ccccc5)nc(-c5cccc(-c6ccc(-c7ccc8c(c7)C7(c9ccccc9-c9ccccc97)c7ccccc7-8)cc6)c5)n4)ccc3c2c1.

What is the InChIKey of 2-(8-isocyanodibenzothiophen-3-yl)-4-phenyl-6-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,3,5-triazine?

The InChIKey is FZUCKBYCZHRQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H34N4S/c1-60-43-28-31-54-49(35-43)48-30-27-42(34-55(48)64-54)58-62-56(38-12-3-2-4-13-38)61-57(63-58)41-15-11-14-39(32-41)36-22-24-37(25-23-36)40-26-29-47-46-18-7-10-21-52(46)59(53(47)33-40)50-19-8-5-16-44(50)45-17-6-9-20-51(45)59/h2-35H.

What are the key properties of 2-(8-isocyanodibenzothiophen-3-yl)-4-phenyl-6-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,3,5-triazine?

2-(8-isocyanodibenzothiophen-3-yl)-4-phenyl-6-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,3,5-triazine has a molecular weight of 831.02 g/mol, XLogP of 15.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(8-isocyanodibenzothiophen-3-yl)-4-phenyl-6-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,3,5-triazine is sourced from PubChem (CID 159190958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).