[4-[7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-3-yl]phenyl]-trimethylsilane

C55H41N3Si — CID 177088237

About [4-[7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-3-yl]phenyl]-trimethylsilane

[4-[7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-3-yl]phenyl]-trimethylsilane (PubChem CID 177088237) has the molecular formula C55H41N3Si and a molecular weight of 772.04 g/mol. Its IUPAC name is [4-[7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-3-yl]phenyl]-trimethylsilane.

Molecular Properties

• Compound Name: [4-[7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-3-yl]phenyl]-trimethylsilane
• PubChem CID: 177088237
• Molecular Formula: C55H41N3Si
• Molecular Weight: 772.04 g/mol
• Exact Mass: 771.31
• IUPAC Name: [4-[7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-3-yl]phenyl]-trimethylsilane
• SMILES: C[Si](C)(C)c1ccc(-c2ccc3c(c2)-c2ccc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)cc2C32c3ccccc3-c3ccccc32)cc1
• InChI: InChI=1S/C55H41N3Si/c1-59(2,3)43-29-25-36(26-30-43)40-28-32-50-47(34-40)46-31-27-41(35-51(46)55(50)48-23-12-10-21-44(48)45-22-11-13-24-49(45)55)39-19-14-20-42(33-39)54-57-52(37-15-6-4-7-16-37)56-53(58-54)38-17-8-5-9-18-38/h4-35H,1-3H3
• InChIKey: BXALGBOLQIGCKN-UHFFFAOYSA-N
• XLogP: 13.10
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.04
LogP ≤ 5	13.10
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 [4-[7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-3-yl]phenyl]-trimethylsilane?

The IUPAC name of [4-[7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-3-yl]phenyl]-trimethylsilane (CID 177088237) is [4-[7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-3-yl]phenyl]-trimethylsilane.

What is the SMILES notation for [4-[7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-3-yl]phenyl]-trimethylsilane?

The canonical SMILES for [4-[7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-3-yl]phenyl]-trimethylsilane is C[Si](C)(C)c1ccc(-c2ccc3c(c2)-c2ccc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)cc2C32c3ccccc3-c3ccccc32)cc1.

What is the InChIKey of [4-[7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-3-yl]phenyl]-trimethylsilane?

The InChIKey is BXALGBOLQIGCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H41N3Si/c1-59(2,3)43-29-25-36(26-30-43)40-28-32-50-47(34-40)46-31-27-41(35-51(46)55(50)48-23-12-10-21-44(48)45-22-11-13-24-49(45)55)39-19-14-20-42(33-39)54-57-52(37-15-6-4-7-16-37)56-53(58-54)38-17-8-5-9-18-38/h4-35H,1-3H3.

What are the key properties of [4-[7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-3-yl]phenyl]-trimethylsilane?

[4-[7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-3-yl]phenyl]-trimethylsilane has a molecular weight of 772.04 g/mol, XLogP of 13.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-3-yl]phenyl]-trimethylsilane is sourced from PubChem (CID 177088237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).