trimethyl-[4-[4-phenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]silane

C49H37N3Si — CID 177087878

About trimethyl-[4-[4-phenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]silane

trimethyl-[4-[4-phenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]silane (PubChem CID 177087878) has the molecular formula C49H37N3Si and a molecular weight of 695.94 g/mol. Its IUPAC name is trimethyl-[4-[4-phenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]silane.

Molecular Properties

• Compound Name: trimethyl-[4-[4-phenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]silane
• PubChem CID: 177087878
• Molecular Formula: C49H37N3Si
• Molecular Weight: 695.94 g/mol
• Exact Mass: 695.28
• IUPAC Name: trimethyl-[4-[4-phenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]silane
• SMILES: C[Si](C)(C)c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)c3)n2)cc1
• InChI: InChI=1S/C49H37N3Si/c1-53(2,3)37-27-24-33(25-28-37)47-50-46(32-14-5-4-6-15-32)51-48(52-47)36-17-13-16-34(30-36)35-26-29-41-40-20-9-12-23-44(40)49(45(41)31-35)42-21-10-7-18-38(42)39-19-8-11-22-43(39)49/h4-31H,1-3H3
• InChIKey: NSVPLHXKNKSTGX-UHFFFAOYSA-N
• XLogP: 11.43
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.94
LogP ≤ 5	11.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of trimethyl-[4-[4-phenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]silane (CID 177087878) is trimethyl-[4-[4-phenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]silane.

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

The canonical SMILES for trimethyl-[4-[4-phenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]silane is C[Si](C)(C)c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)c3)n2)cc1.

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

The InChIKey is NSVPLHXKNKSTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H37N3Si/c1-53(2,3)37-27-24-33(25-28-37)47-50-46(32-14-5-4-6-15-32)51-48(52-47)36-17-13-16-34(30-36)35-26-29-41-40-20-9-12-23-44(40)49(45(41)31-35)42-21-10-7-18-38(42)39-19-8-11-22-43(39)49/h4-31H,1-3H3.

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

trimethyl-[4-[4-phenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]silane has a molecular weight of 695.94 g/mol, XLogP of 11.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl-[4-[4-phenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]silane is sourced from PubChem (CID 177087878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).